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

• ChemBase编号: 473390
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c12n(cc(n1)CN1C(=O)CCN(C(=O)Cc3cc(ccc3)C)CC1)cccc2C
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCC(=O)N(CC1)Cc1nc2n(c1)cccc2C
• InChI: InChI=1S/C23H26N4O2/c1-17-5-3-7-19(13-17)14-22(29)25-10-8-21(28)26(12-11-25)15-20-16-27-9-4-6-18(2)23(27)24-20/h3-7,9,13,16H,8,10-12,14-15H2,1-2H3
• InChIKey: AHUYXMDPPJSITI-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-(3-methylphenyl)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one
• 别名: 4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-[(3-methylphenyl)acetyl]-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): 1.3528343
• LogD (pH = 7.4): 2.0300837
• Log P: 2.0543756
• 摩尔折射率: 113.463 cm^3
• 极化性: 42.823765 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: 2.52
• LOG S: -2.85
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4