N-[(3S)-2-oxoazepan-3-yl]-4-(1H-pyrazol-1-yl)-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide

• ChemBase编号: 603610
• 分子式: C29H29N5O3
• 平均质量: 495.57226
• 单一同位素质量: 495.22703981
• SMILES: N(C(=O)c1ccc(n2nccc2)cc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1ccc(cc1)n1cccn1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C29H29N5O3/c35-28-27(7-2-4-17-31-28)33(29(36)23-10-12-25(13-11-23)34-19-5-18-32-34)20-22-8-14-26(15-9-22)37-21-24-6-1-3-16-30-24/h1,3,5-6,8-16,18-19,27H,2,4,7,17,20-21H2,(H,31,35)/t27-/m0/s1
• InChIKey: KHHOOFKGQVTJBF-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-4-(1H-pyrazol-1-yl)-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-4-(pyrazol-1-yl)-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-4-(1H-pyrazol-1-yl)-N-[4-(2-pyridinylmethoxy)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.798514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4612386
• LogD (pH = 7.4): 3.4690695
• Log P: 3.4691703
• 摩尔折射率: 140.9916 cm^3
• 极化性: 54.407642 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.85
• LOG S: -6.21
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8