7-butoxy-4-(2-methoxypyrimidin-5-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 770013
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c12NC(=O)CC(c1ccc(c2)OCCCC)c1cnc(nc1)OC
• Canonical SMILES: CCCCOc1ccc2c(c1)NC(=O)CC2c1cnc(nc1)OC
• InChI: InChI=1S/C18H21N3O3/c1-3-4-7-24-13-5-6-14-15(9-17(22)21-16(14)8-13)12-10-19-18(23-2)20-11-12/h5-6,8,10-11,15H,3-4,7,9H2,1-2H3,(H,21,22)
• InChIKey: HHMCOMIKQVCXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-butoxy-4-(2-methoxypyrimidin-5-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-butoxy-4-(2-methoxypyrimidin-5-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-butoxy-4-(2-methoxypyrimidin-5-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.406521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7012677
• LogD (pH = 7.4): 2.7012737
• Log P: 2.7012742
• 摩尔折射率: 92.2398 cm^3
• 极化性: 34.69775 Å^3
• 极化表面积: 73.34 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: 3.01
• LOG S: -4.16
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6