4-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 792138
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N2CCN(c3c(cncc3)C)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H22N4O2/c1-15-14-22-8-7-19(15)24-9-4-10-25(12-11-24)21(27)17-13-20(26)23-18-6-3-2-5-16(17)18/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,23,26)
• InChIKey: AKXIRGHEJGWQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-quinolin-2-one
• 别名: 4-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.376898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8381212
• LogD (pH = 7.4): 0.89831996
• Log P: 1.8225876
• 摩尔折射率: 107.1923 cm^3
• 极化性: 39.269592 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.12
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2