1-[3-(2-fluorophenyl)benzoyl]-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 676609
• 分子式: C27H25FN4O2
• 平均质量: 456.5114032
• 单一同位素质量: 456.19615428
• SMILES: c12n(cc(n1)CN1C(=O)CCN(C(=O)c3cc(c4c(F)cccc4)ccc3)CC1)cccc2C
• Canonical SMILES: O=C(c1cccc(c1)c1ccccc1F)N1CCC(=O)N(CC1)Cc1nc2n(c1)cccc2C
• InChI: InChI=1S/C27H25FN4O2/c1-19-6-5-12-32-18-22(29-26(19)32)17-31-15-14-30(13-11-25(31)33)27(34)21-8-4-7-20(16-21)23-9-2-3-10-24(23)28/h2-10,12,16,18H,11,13-15,17H2,1H3
• InChIKey: WGLYEGBHBHCKES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenyl)benzoyl]-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[3-(2-fluorophenyl)benzoyl]-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one
• 别名: 1-[(2'-fluoro-3-biphenylyl)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): 2.649175
• LogD (pH = 7.4): 3.3264241
• Log P: 3.350716
• 摩尔折射率: 129.723 cm^3
• 极化性: 49.598427 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: 3.95
• LOG S: -4.62
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4