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

• ChemBase编号: 737537
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1cc2cc(OCC)ccc2[nH]c1=O
• InChI: InChI=1S/C19H25N3O3/c1-3-20-18(23)13-7-8-22(11-13)12-15-9-14-10-16(25-4-2)5-6-17(14)21-19(15)24/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: QKINHSKBMISDAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8906664
• LogD (pH = 7.4): -0.2053279
• Log P: 1.1777958
• 摩尔折射率: 99.444 cm^3
• 极化性: 37.250675 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.13
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6