1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 698357
• 分子式: C24H25ClN4O2
• 平均质量: 436.9339
• 单一同位素质量: 436.16660374
• SMILES: C1(C(=O)N2CCC(=O)N(Cc3nc4n(c3)cccc4C)CC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1CCN(C(=O)CC1)Cc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H25ClN4O2/c1-17-3-2-11-29-16-20(26-22(17)29)15-28-14-13-27(12-8-21(28)30)23(31)24(9-10-24)18-4-6-19(25)7-5-18/h2-7,11,16H,8-10,12-15H2,1H3
• InChIKey: GICSCERBOAXICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one
• 别名: 1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0787323
• LogD (pH = 7.4): 2.7559817
• Log P: 2.7802737
• 摩尔折射率: 120.4999 cm^3
• 极化性: 45.888046 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.48
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4