3-{[(2-hydroxyethyl)(propyl)amino]methyl}-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 476340
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(CCO)CCC
• Canonical SMILES: CCCN(Cc1cc2ccc(cc2[nH]c1=O)C)CCO
• InChI: InChI=1S/C16H22N2O2/c1-3-6-18(7-8-19)11-14-10-13-5-4-12(2)9-15(13)17-16(14)20/h4-5,9-10,19H,3,6-8,11H2,1-2H3,(H,17,20)
• InChIKey: IBKDQSQAFIBPGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-hydroxyethyl)(propyl)amino]methyl}-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(2-hydroxyethyl)(propyl)amino]methyl}-7-methyl-1H-quinolin-2-one
• 别名: 3-{[(2-hydroxyethyl)(propyl)amino]methyl}-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.555483
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9962311
• LogD (pH = 7.4): 0.65996855
• Log P: 2.123318
• 摩尔折射率: 83.7439 cm^3
• 极化性: 31.110352 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.48
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6