7-methyl-3-(1,4-oxazepan-4-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 316831
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCCOCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCOCCC1
• InChI: InChI=1S/C16H20N2O2/c1-12-3-4-13-10-14(16(19)17-15(13)9-12)11-18-5-2-7-20-8-6-18/h3-4,9-10H,2,5-8,11H2,1H3,(H,17,19)
• InChIKey: SJMUECSQAHCZCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-(1,4-oxazepan-4-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-(1,4-oxazepan-4-ylmethyl)-1H-quinolin-2-one
• 别名: 7-methyl-3-(1,4-oxazepan-4-ylmethyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.559474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72895586
• LogD (pH = 7.4): 1.0390365
• Log P: 1.7755489
• 摩尔折射率: 82.1189 cm^3
• 极化性: 30.452873 Å^3
• 极化表面积: 41.57 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: 2.86
• LOG S: -3.63
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2