7-hydroxy-6-methoxy-4-(2-propylpyrimidin-5-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 517919
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c12c(C(c3cnc(nc3)CCC)CC(=O)N1)cc(c(c2)O)OC
• Canonical SMILES: CCCc1ncc(cn1)C1CC(=O)Nc2c1cc(OC)c(c2)O
• InChI: InChI=1S/C17H19N3O3/c1-3-4-16-18-8-10(9-19-16)11-6-17(22)20-13-7-14(21)15(23-2)5-12(11)13/h5,7-9,11,21H,3-4,6H2,1-2H3,(H,20,22)
• InChIKey: NKQDQVPXUHTGKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-6-methoxy-4-(2-propylpyrimidin-5-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-6-methoxy-4-(2-propylpyrimidin-5-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-6-methoxy-4-(2-propylpyrimidin-5-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.614886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2014716
• LogD (pH = 7.4): 2.1990607
• Log P: 2.2016912
• 摩尔折射率: 87.7902 cm^3
• 极化性: 32.707188 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.5
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4