1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 582902
• 分子式: C24H24ClN5O2
• 平均质量: 449.93266
• 单一同位素质量: 449.16185271
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CCC(=O)N(Cc2nc3n(c2)cccc3C)CC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCN(C(=O)CC1)Cc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H24ClN5O2/c1-15-4-3-8-30-14-18(26-23(15)30)13-29-11-10-28(9-7-21(29)31)24(32)22-16(2)19-12-17(25)5-6-20(19)27-22/h3-6,8,12,14,27H,7,9-11,13H2,1-2H3
• InChIKey: IPMYSBOUWUXGHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one
• 别名: 1-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.401722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9954767
• LogD (pH = 7.4): 2.6727257
• Log P: 2.6970181
• 摩尔折射率: 125.1804 cm^3
• 极化性: 47.843384 Å^3
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.96
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 3