3-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)-N,N-dimethylpropanamide

• ChemBase编号: 759681
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: c1(=O)c2c(ccn1CCC(=O)N(C)C)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CCC(=O)N(C)C
• InChI: InChI=1S/C16H20N2O4/c1-17(2)14(19)8-10-18-9-7-11-12(16(18)20)5-6-13(21-3)15(11)22-4/h5-7,9H,8,10H2,1-4H3
• InChIKey: COOLHQJZFKVARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)-N,N-dimethylpropanamide
• IUPAC传统名: 3-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)-N,N-dimethylpropanamide
• 别名: 3-(5,6-dimethoxy-1-oxoisoquinolin-2(1H)-yl)-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5879688
• LogD (pH = 7.4): 0.5879688
• Log P: 0.5879688
• 摩尔折射率: 83.6585 cm^3
• 极化性: 31.429468 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.51
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5