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]-1,3-thiazole-5-carboxamide

• ChemBase ID: 695451
• Molecular Formular: C29H37N3O4S
• Molecular Mass: 523.68678
• Monoisotopic Mass: 523.25047768
• SMILES: N(C(=O)c1scnc1)([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)c1cncs1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C29H37N3O4S/c1-29(2)21-9-8-20(22(29)15-21)11-13-36-24-10-7-19(14-25(24)35-3)17-32(28(34)26-16-30-18-37-26)23-6-4-5-12-31-27(23)33/h7-8,10,14,16,18,21-23H,4-6,9,11-13,15,17H2,1-3H3,(H,31,33)/t21-,22-,23-/m0/s1
• InChIKey: WFDRZQITXICYPI-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]-N-[(3S)-2-oxoazepan-3-yl]-1,3-thiazole-5-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]-1,3-thiazole-5-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]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.234116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7567644
• LogD (pH = 7.4): 3.7567682
• Log P: 3.7567687
• Molar Refractivity: 145.1428 cm^3
• Polarizability: 55.689095 Å^3
• Polar Surface Area: 80.76 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: 5.0
• LOG S: -5.74
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8