N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-4-methyl-N-[(3S)-2-oxoazepan-3-yl]-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 847772
• Molecular Formular: C29H38N4O5
• Molecular Mass: 522.63582
• Monoisotopic Mass: 522.28422034
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2cc(c(cc2)OCCC2=CC[C@@H]3C([C@H]2C3)(C)C)OC)nonc1C
• Canonical SMILES: COc1cc(ccc1OCCC1=CC[C@H]2C[C@@H]1C2(C)C)CN(C(=O)c1nonc1C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C29H38N4O5/c1-18-26(32-38-31-18)28(35)33(23-7-5-6-13-30-27(23)34)17-19-8-11-24(25(15-19)36-4)37-14-12-20-9-10-21-16-22(20)29(21,2)3/h8-9,11,15,21-23H,5-7,10,12-14,16-17H2,1-4H3,(H,30,34)/t21-,22-,23-/m0/s1
• InChIKey: QDBZFNFNLVXCIH-VABKMULXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-4-methyl-N-[(3S)-2-oxoazepan-3-yl]-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-4-methyl-N-[(3S)-2-oxoazepan-3-yl]-1,2,5-oxadiazole-3-carboxamide
• Synonyms: N-(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxybenzyl)-4-methyl-N-[(3S)-2-oxo-3-azepanyl]-1,2,5-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.267816
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0716023
• LogD (pH = 7.4): 3.0716019
• Log P: 3.0716023
• Molar Refractivity: 144.7404 cm^3
• Polarizability: 54.804665 Å^3
• Polar Surface Area: 106.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 5.52
• LOG S: -5.16
• Polar Surface Area: 106.79 Å^2
• Rotatable Bonds: 8