N-[(2-chlorophenyl)methyl]-8-fluoro-N-(2-hydroxyethyl)quinoline-2-carboxamide

• ChemBase编号: 364710
• 分子式: C19H16ClFN2O2
• 平均质量: 358.7939432
• 单一同位素质量: 358.08843366
• SMILES: n1c(C(=O)N(Cc2c(Cl)cccc2)CCO)ccc2c1c(F)ccc2
• Canonical SMILES: OCCN(C(=O)c1ccc2c(n1)c(F)ccc2)Cc1ccccc1Cl
• InChI: InChI=1S/C19H16ClFN2O2/c20-15-6-2-1-4-14(15)12-23(10-11-24)19(25)17-9-8-13-5-3-7-16(21)18(13)22-17/h1-9,24H,10-12H2
• InChIKey: OBPODRJXDQSCFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-8-fluoro-N-(2-hydroxyethyl)quinoline-2-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-8-fluoro-N-(2-hydroxyethyl)quinoline-2-carboxamide
• 别名: N-(2-chlorobenzyl)-8-fluoro-N-(2-hydroxyethyl)-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.572875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.595861
• LogD (pH = 7.4): 3.595861
• Log P: 3.595861
• 摩尔折射率: 94.4052 cm^3
• 极化性: 37.047924 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.7
• LOG S: -4.12
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5