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

• ChemBase编号: 329802
• 分子式: C28H30ClN3O3
• 平均质量: 492.0091
• 单一同位素质量: 491.19756952
• SMILES: N(C(=O)c1cc(Cl)ccc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(cc1)OCCCc1cnccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCCCc1cccnc1
• InChI: InChI=1S/C28H30ClN3O3/c29-24-9-3-8-23(18-24)28(34)32(26-10-1-2-16-31-27(26)33)20-22-11-13-25(14-12-22)35-17-5-7-21-6-4-15-30-19-21/h3-4,6,8-9,11-15,18-19,26H,1-2,5,7,10,16-17,20H2,(H,31,33)/t26-/m0/s1
• InChIKey: NVAYXNUZNCHYTP-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)benzamide
• IUPAC传统名: 3-chloro-N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)benzamide
• 别名: 3-chloro-N-[(3S)-2-oxo-3-azepanyl]-N-{4-[3-(3-pyridinyl)propoxy]benzyl}benzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.200784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3598714
• LogD (pH = 7.4): 4.63369
• Log P: 4.6391544
• 摩尔折射率: 137.3129 cm^3
• 极化性: 52.808487 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.82
• LOG S: -6.19
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9