1-(6,7-dimethoxy-4-methylquinolin-2-yl)-N-ethylpyrrolidine-3-carboxamide

• ChemBase编号: 428274
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(nc2c(cc(c(c2)OC)OC)c(c1)C)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1cc(C)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C19H25N3O3/c1-5-20-19(23)13-6-7-22(11-13)18-8-12(2)14-9-16(24-3)17(25-4)10-15(14)21-18/h8-10,13H,5-7,11H2,1-4H3,(H,20,23)
• InChIKey: SZEIVZGCRRMPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,7-dimethoxy-4-methylquinolin-2-yl)-N-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-(6,7-dimethoxy-4-methylquinolin-2-yl)-N-ethylpyrrolidine-3-carboxamide
• 别名: 1-(6,7-dimethoxy-4-methylquinolin-2-yl)-N-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.36823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1402639
• LogD (pH = 7.4): 2.397216
• Log P: 2.5894716
• 摩尔折射率: 97.7834 cm^3
• 极化性: 38.23917 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 3.12
• LOG S: -4.37
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5