{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[(3-chlorophenyl)methyl]amine

• ChemBase编号: 569686
• 分子式: C23H27ClN4O
• 平均质量: 410.93968
• 单一同位素质量: 410.18733918
• SMILES: c1(nc2n(c1CNCc1cc(Cl)ccc1)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCc1cccc(c1)Cl)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H27ClN4O/c1-17-9-12-28-20(16-25-15-18-7-6-8-19(24)14-18)22(26-21(28)13-17)23(29)27-10-4-2-3-5-11-27/h6-9,12-14,25H,2-5,10-11,15-16H2,1H3
• InChIKey: BLZCIFLRDBUPRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[(3-chlorophenyl)methyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[(3-chlorophenyl)methyl]amine
• 别名: 1-[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-(3-chlorobenzyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6902978
• LogD (pH = 7.4): 3.4185174
• Log P: 4.058616
• 摩尔折射率: 118.7633 cm^3
• 极化性: 44.87055 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.54
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5