6-ethoxy-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 833773
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN(Cc1oncc1)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(Cc1ccno1)C
• InChI: InChI=1S/C17H19N3O3/c1-3-22-14-4-5-16-12(9-14)8-13(17(21)19-16)10-20(2)11-15-6-7-18-23-15/h4-9H,3,10-11H2,1-2H3,(H,19,21)
• InChIKey: YIPGBEDBVYBNRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-1H-quinolin-2-one
• 别名: 6-ethoxy-3-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.065217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.082407445
• LogD (pH = 7.4): 1.4126513
• Log P: 1.6288246
• 摩尔折射率: 90.2817 cm^3
• 极化性: 33.14229 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.09
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6