N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 352299
• 分子式: C19H17FN2O3
• 平均质量: 340.3482832
• 单一同位素质量: 340.12232063
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NC(c1ccc(cc1)F)CO
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C19H17FN2O3/c1-22-17-5-3-2-4-13(17)10-15(19(22)25)18(24)21-16(11-23)12-6-8-14(20)9-7-12/h2-10,16,23H,11H2,1H3,(H,21,24)
• InChIKey: DKLPVPDXBVYHKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-2-oxoquinoline-3-carboxamide
• 别名: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.07914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7020249
• LogD (pH = 7.4): 1.702017
• Log P: 1.702025
• 摩尔折射率: 91.9798 cm^3
• 极化性: 34.61453 Å^3
• 极化表面积: 69.64 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: 1.71
• LOG S: -3.14
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4