2-(dimethyl-1,2-oxazol-4-yl)-N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 637866
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(C2N(C(=O)Nc3c4NC(=O)CCc4cc(c3)F)CCC2)c(onc1C)C
• Canonical SMILES: O=C1CCc2c(N1)c(cc(c2)F)NC(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C19H21FN4O3/c1-10-17(11(2)27-23-10)15-4-3-7-24(15)19(26)21-14-9-13(20)8-12-5-6-16(25)22-18(12)14/h8-9,15H,3-7H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: DQUSYALCTBWITH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)pyrrolidine-1-carboxamide
• 别名: 2-(3,5-dimethylisoxazol-4-yl)-N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.83363
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8963118
• LogD (pH = 7.4): 1.8963366
• Log P: 1.8963523
• 摩尔折射率: 100.7424 cm^3
• 极化性: 36.00762 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.53
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 2