3-{[(furan-2-ylmethyl)(2-hydroxyethyl)amino]methyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 503668
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(Cc1occc1)CCO
• Canonical SMILES: OCCN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1ccco1
• InChI: InChI=1S/C18H20N2O3/c1-13-4-5-17-14(9-13)10-15(18(22)19-17)11-20(6-7-21)12-16-3-2-8-23-16/h2-5,8-10,21H,6-7,11-12H2,1H3,(H,19,22)
• InChIKey: FFWRFCZXOCHSBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(furan-2-ylmethyl)(2-hydroxyethyl)amino]methyl}-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(furan-2-ylmethyl)(2-hydroxyethyl)amino]methyl}-6-methyl-1H-quinolin-2-one
• 别名: 3-{[(2-furylmethyl)(2-hydroxyethyl)amino]methyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.862648
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.004898356
• LogD (pH = 7.4): 1.6554935
• Log P: 2.0287073
• 摩尔折射率: 91.4748 cm^3
• 极化性: 33.88225 Å^3
• 极化表面积: 65.71 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: 2
• Log P: 2.92
• LOG S: -3.97
• 极化表面积: 69.47 Å^2
• 可自由旋转的化学键: 6