8-fluoro-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylquinoline-2-carboxamide

• ChemBase编号: 455049
• 分子式: C19H17FN2O3
• 平均质量: 340.3482832
• 单一同位素质量: 340.12232063
• SMILES: n1c(C(=O)N(Cc2cc(c(cc2)OC)O)C)ccc2c1c(F)ccc2
• Canonical SMILES: COc1ccc(cc1O)CN(C(=O)c1ccc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C19H17FN2O3/c1-22(11-12-6-9-17(25-2)16(23)10-12)19(24)15-8-7-13-4-3-5-14(20)18(13)21-15/h3-10,23H,11H2,1-2H3
• InChIKey: WEQPVHXKNHAWRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylquinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylquinoline-2-carboxamide
• 别名: 8-fluoro-N-(3-hydroxy-4-methoxybenzyl)-N-methyl-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.850204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2206624
• LogD (pH = 7.4): 3.2191544
• Log P: 3.2206817
• 摩尔折射率: 91.7522 cm^3
• 极化性: 35.837368 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.14
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3