N-{1-[(5,6,7-trimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 355223
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1CC(NC(=O)C)CC1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1CCC(C1)NC(=O)C)c(=O)[nH]2
• InChI: InChI=1S/C19H25N3O5/c1-11(23)20-13-5-6-22(10-13)9-12-7-14-15(21-19(12)24)8-16(25-2)18(27-4)17(14)26-3/h7-8,13H,5-6,9-10H2,1-4H3,(H,20,23)(H,21,24)
• InChIKey: ORNNNUDPURRMEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(5,6,7-trimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[(5,6,7-trimethoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidin-3-yl}acetamide
• 别名: N-{1-[(5,6,7-trimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.352094
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0252411
• LogD (pH = 7.4): -0.40896043
• Log P: -0.08228093
• 摩尔折射率: 102.4876 cm^3
• 极化性: 38.649055 Å^3
• 极化表面积: 89.13 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: 6
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.74
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 6