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

• ChemBase ID: 491257
• Molecular Formular: C30H38N2O5
• Molecular Mass: 506.63312
• Monoisotopic Mass: 506.27807233
• SMILES: N(C(=O)c1occc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCC1=CC[C@@H]2C([C@H]1C2)(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCCC1=CC[C@H]2C[C@@H]1C2(C)C)CN(C(=O)c1ccco1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C30H38N2O5/c1-30(2)22-11-10-21(23(30)18-22)13-16-37-25-12-9-20(17-27(25)35-3)19-32(29(34)26-8-6-15-36-26)24-7-4-5-14-31-28(24)33/h6,8-10,12,15,17,22-24H,4-5,7,11,13-14,16,18-19H2,1-3H3,(H,31,33)/t22-,23-,24-/m0/s1
• InChIKey: CSKDMSDRBGTPRC-HJOGWXRNSA-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]-N-[(3S)-2-oxoazepan-3-yl]furan-2-carboxamide
• IUPAC Traditional name: N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]furan-2-carboxamide
• Synonyms: N-(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxybenzyl)-N-[(3S)-2-oxo-3-azepanyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.374987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.025783
• LogD (pH = 7.4): 4.0257826
• Log P: 4.025783
• Molar Refractivity: 142.5412 cm^3
• Polarizability: 54.756096 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.46
• LOG S: -5.56
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 8