2-chloro-N-{2-[(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)formamido]ethyl}benzamide

• ChemBase编号: 385717
• 分子式: C19H17ClFN3O3
• 平均质量: 389.8079832
• 单一同位素质量: 389.09424732
• SMILES: c12C(C(=O)NCCNC(=O)c3c(Cl)cccc3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCNC(=O)c1ccccc1Cl)F
• InChI: InChI=1S/C19H17ClFN3O3/c20-15-4-2-1-3-12(15)18(26)22-7-8-23-19(27)14-10-17(25)24-16-6-5-11(21)9-13(14)16/h1-6,9,14H,7-8,10H2,(H,22,26)(H,23,27)(H,24,25)
• InChIKey: XFWUGNHPXNCHLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)formamido]ethyl}benzamide
• IUPAC传统名: 2-chloro-N-{2-[(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-4-yl)formamido]ethyl}benzamide
• 别名: N-{2-[(2-chlorobenzoyl)amino]ethyl}-6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.298382
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7788806
• LogD (pH = 7.4): 1.7788801
• Log P: 1.7788807
• 摩尔折射率: 100.23 cm^3
• 极化性: 37.139156 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: 1.17
• LOG S: -3.04
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5