1-[(3,4-dimethoxypyridin-2-yl)methyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 691898
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: N1(Cc2c(c(ccn2)OC)OC)C(=O)CCc2c1cccc2
• Canonical SMILES: COc1c(nccc1OC)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C17H18N2O3/c1-21-15-9-10-18-13(17(15)22-2)11-19-14-6-4-3-5-12(14)7-8-16(19)20/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: UYGBXNSAHWNGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-3,4-dihydroquinolin-2-one
• 别名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4399422
• LogD (pH = 7.4): 1.6500726
• Log P: 1.653615
• 摩尔折射率: 82.1617 cm^3
• 极化性: 31.890923 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.58
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4