3-{[2-(hydroxymethyl)azepan-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 685263
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1C(CO)CCCCC1
• Canonical SMILES: OCC1CCCCCN1Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C17H22N2O2/c20-12-15-7-2-1-5-9-19(15)11-14-10-13-6-3-4-8-16(13)18-17(14)21/h3-4,6,8,10,15,20H,1-2,5,7,9,11-12H2,(H,18,21)
• InChIKey: KNDJNKUGEGPKKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.543748
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1576511
• LogD (pH = 7.4): 0.3922899
• Log P: 2.085268
• 摩尔折射率: 85.8433 cm^3
• 极化性: 32.300484 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.02
• LOG S: -3.87
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3