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

• ChemBase编号: 846428
• 分子式: C25H27ClN4O2
• 平均质量: 450.96048
• 单一同位素质量: 450.1822538
• SMILES: c12n(cc(n1)CN1C(=O)CCN(C(=O)C3(c4ccc(cc4)Cl)CCC3)CC1)cccc2C
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCN(C(=O)CC1)Cc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C25H27ClN4O2/c1-18-4-2-12-30-17-21(27-23(18)30)16-29-15-14-28(13-9-22(29)31)24(32)25(10-3-11-25)19-5-7-20(26)8-6-19/h2,4-8,12,17H,3,9-11,13-16H2,1H3
• InChIKey: FSFQGVOWGFZFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one
• 别名: 1-{[1-(4-chlorophenyl)cyclobutyl]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): 2.523301
• LogD (pH = 7.4): 3.2005503
• Log P: 3.2248423
• 摩尔折射率: 125.1009 cm^3
• 极化性: 47.726242 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: 3.64
• LOG S: -3.43
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4