N-{1-[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-3-yl}-N-methylacetamide

• ChemBase编号: 791450
• 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(N(C(=O)C)C)CC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C19H25N3O3/c1-4-25-17-5-6-18-14(10-17)9-15(19(24)20-18)11-22-8-7-16(12-22)21(3)13(2)23/h5-6,9-10,16H,4,7-8,11-12H2,1-3H3,(H,20,24)
• InChIKey: MODDGUAFMOAMKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0652275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.632587
• LogD (pH = 7.4): 0.12900855
• Log P: 0.81354564
• 摩尔折射率: 99.2065 cm^3
• 极化性: 37.250675 Å^3
• 极化表面积: 61.88 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: 1.45
• LOG S: -2.94
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5