1-(2,6-dimethoxypyridin-3-yl)-3-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]urea

• ChemBase编号: 663279
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)CC(c2c1cccc2)CNC(=O)Nc1c(nc(cc1)OC)OC)C
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)NCC1CC(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C19H22N4O4/c1-23-15-7-5-4-6-13(15)12(10-17(23)24)11-20-19(25)21-14-8-9-16(26-2)22-18(14)27-3/h4-9,12H,10-11H2,1-3H3,(H2,20,21,25)
• InChIKey: DNLCEKSOTXEWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethoxypyridin-3-yl)-3-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]urea
• IUPAC传统名: 1-(2,6-dimethoxypyridin-3-yl)-3-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]urea
• 别名: N-(2,6-dimethoxypyridin-3-yl)-N'-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.396146
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5845326
• LogD (pH = 7.4): 1.5845013
• Log P: 1.584543
• 摩尔折射率: 101.3317 cm^3
• 极化性: 37.955887 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.91
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5