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

• ChemBase编号: 440671
• 分子式: C25H29ClN2O3
• 平均质量: 440.96236
• 单一同位素质量: 440.18667048
• SMILES: N(C(=O)c1cc(Cl)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OC2CCCC2)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1cccc(c1)Cl)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C25H29ClN2O3/c26-20-9-6-8-19(16-20)25(30)28(23-13-3-4-14-27-24(23)29)17-18-7-5-12-22(15-18)31-21-10-1-2-11-21/h5-9,12,15-16,21,23H,1-4,10-11,13-14,17H2,(H,27,29)/t23-/m0/s1
• InChIKey: CZDWXRSIZBYGHU-QHCPKHFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.209855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7538257
• LogD (pH = 7.4): 4.753825
• Log P: 4.7538257
• 摩尔折射率: 121.9144 cm^3
• 极化性: 47.14694 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.32
• LOG S: -5.71
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6