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

• ChemBase编号: 456862
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: c12n(cc(n1)CN1C(=O)CCN(C(=O)c3[nH]c4c(c3)cccc4)CC1)cccc2C
• Canonical SMILES: O=C1CCN(CCN1Cc1cn2c(n1)c(C)ccc2)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H23N5O2/c1-16-5-4-9-28-15-18(24-22(16)28)14-27-12-11-26(10-8-21(27)29)23(30)20-13-17-6-2-3-7-19(17)25-20/h2-7,9,13,15,25H,8,10-12,14H2,1H3
• InChIKey: QMIXEPLWMCHBBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.327725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87801063
• LogD (pH = 7.4): 1.5552555
• Log P: 1.5795519
• 摩尔折射率: 115.3344 cm^3
• 极化性: 44.211304 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: 2.3
• LOG S: -4.03
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 3