4-(2-fluoro-5-methoxyphenyl)-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide

• ChemBase编号: 634644
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: c1(c(cc2c(C(c3c(ccc(c3)OC)F)CC(=O)N2)c1)N1CCCC1)C(=O)N
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1cc(C(=O)N)c(c2)N1CCCC1)F
• InChI: InChI=1S/C21H22FN3O3/c1-28-12-4-5-17(22)14(8-12)13-10-20(26)24-18-11-19(25-6-2-3-7-25)16(21(23)27)9-15(13)18/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H2,23,27)(H,24,26)
• InChIKey: ACNLZDFZAHTYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methoxyphenyl)-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
• IUPAC传统名: 4-(2-fluoro-5-methoxyphenyl)-2-oxo-7-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinoline-6-carboxamide
• 别名: 4-(2-fluoro-5-methoxyphenyl)-2-oxo-7-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.17997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2868578
• LogD (pH = 7.4): 2.2869523
• Log P: 2.2869542
• 摩尔折射率: 106.5571 cm^3
• 极化性: 38.73904 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.32
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4