1-methyl-3-[(2-oxoazepan-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 628939
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C(=O)CCCCC1
• Canonical SMILES: O=C1CCCCCN1Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C17H20N2O2/c1-18-15-8-5-4-7-13(15)11-14(17(18)21)12-19-10-6-2-3-9-16(19)20/h4-5,7-8,11H,2-3,6,9-10,12H2,1H3
• InChIKey: ZVGUQALVJPPVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[(2-oxoazepan-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-[(2-oxoazepan-1-yl)methyl]quinolin-2-one
• 别名: 1-methyl-3-[(2-oxoazepan-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6277685
• LogD (pH = 7.4): 1.6277689
• Log P: 1.6277689
• 摩尔折射率: 82.6222 cm^3
• 极化性: 31.36027 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.35
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2