6-methyl-3-{[4-(pyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 738387
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CCN(c2ccncc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCN(CC1)c1ccncc1
• InChI: InChI=1S/C21H24N4O/c1-16-3-4-20-17(13-16)14-18(21(26)23-20)15-24-9-2-10-25(12-11-24)19-5-7-22-8-6-19/h3-8,13-14H,2,9-12,15H2,1H3,(H,23,26)
• InChIKey: CSNGPVLGGBFVTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{[4-(pyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-3-{[4-(pyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6-methyl-3-[(4-pyridin-4-yl-1,4-diazepan-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.870955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3608742
• LogD (pH = 7.4): 0.52972573
• Log P: 2.5146167
• 摩尔折射率: 107.4361 cm^3
• 极化性: 39.600742 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.32
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3