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

• ChemBase编号: 347478
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1cc2ccc(cc2[nH]c1=O)C)CCO
• InChI: InChI=1S/C15H20N2O3/c1-11-2-3-12-9-13(15(20)16-14(12)8-11)10-17(4-6-18)5-7-19/h2-3,8-9,18-19H,4-7,10H2,1H3,(H,16,20)
• InChIKey: RASCQYDMXVIIIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.551484
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9922266
• LogD (pH = 7.4): -0.22102915
• Log P: 0.5538856
• 摩尔折射率: 80.7636 cm^3
• 极化性: 29.89016 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: 1.29
• LOG S: -2.32
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 6