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

• ChemBase编号: 343093
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: c12n(cc(n1)CN1C(=O)CCN(C(=O)Cc3cc4c(cc3)cccc4)CC1)cccc2C
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)Cc1nc2n(c1)cccc2C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H26N4O2/c1-19-5-4-11-30-18-23(27-26(19)30)17-29-14-13-28(12-10-24(29)31)25(32)16-20-8-9-21-6-2-3-7-22(21)15-20/h2-9,11,15,18H,10,12-14,16-17H2,1H3
• InChIKey: UOQGUPXMONGUGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-[2-(naphthalen-2-yl)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-[2-(naphthalen-2-yl)acetyl]-1,4-diazepan-5-one
• 别名: 4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-(2-naphthylacetyl)-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): 1.8288897
• LogD (pH = 7.4): 2.506139
• Log P: 2.530431
• 摩尔折射率: 124.872 cm^3
• 极化性: 48.576126 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: 3.2
• LOG S: -3.53
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4