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

• ChemBase编号: 695279
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCN(c2ccncc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCN(CC1)c1ccncc1
• InChI: InChI=1S/C21H24N4O2/c1-27-19-4-3-16-13-17(21(26)23-20(16)14-19)15-24-9-2-10-25(12-11-24)18-5-7-22-8-6-18/h3-8,13-14H,2,9-12,15H2,1H3,(H,23,26)
• InChIKey: IQWKQCSVPMOVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-{[4-(pyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methoxy-3-{[4-(pyridin-4-yl)-1,4-diazepan-1-yl]methyl}-1H-quinolin-2-one
• 别名: 7-methoxy-3-[(4-pyridin-4-yl-1,4-diazepan-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9708613
• LogD (pH = 7.4): -0.0683925
• Log P: 1.8435241
• 摩尔折射率: 108.8581 cm^3
• 极化性: 40.345497 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.85
• LOG S: -4.29
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4