1-[(6,7-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-ethylpyrrolidine-3-carboxamide

• ChemBase编号: 531143
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1cc2cc(OC)c(cc2[nH]c1=O)OC
• InChI: InChI=1S/C19H25N3O4/c1-4-20-18(23)12-5-6-22(10-12)11-14-7-13-8-16(25-2)17(26-3)9-15(13)21-19(14)24/h7-9,12H,4-6,10-11H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: ZSFNDSCWBBEDSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6,7-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-ethylpyrrolidine-3-carboxamide
• 别名: 1-[(6,7-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.642368
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.37229
• LogD (pH = 7.4): -0.6713681
• Log P: 0.66331655
• 摩尔折射率: 101.1586 cm^3
• 极化性: 37.943546 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.96
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 6