3-(4-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide

• ChemBase编号: 721990
• 分子式: C32H30FN3O3
• 平均质量: 523.5973032
• 单一同位素质量: 523.22712006
• SMILES: N(C(=O)c1cc(c2ccc(cc2)F)ccc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1cccc(c1)c1ccc(cc1)F)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C32H30FN3O3/c33-27-14-12-24(13-15-27)25-6-5-7-26(20-25)32(38)36(30-9-2-4-19-35-31(30)37)21-23-10-16-29(17-11-23)39-22-28-8-1-3-18-34-28/h1,3,5-8,10-18,20,30H,2,4,9,19,21-22H2,(H,35,37)/t30-/m0/s1
• InChIKey: PCFQXGQQTAMCCA-PMERELPUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide
• IUPAC传统名: 3-(4-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide
• 别名: 4'-fluoro-N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 13.890188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.165405
• LogD (pH = 7.4): 5.173179
• Log P: 5.1732793
• 摩尔折射率: 147.9825 cm^3
• 极化性: 57.924084 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.37
• LOG S: -7.26
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8