N-[(3,5-difluoro-4-methoxyphenyl)methyl]-7-fluoro-2-methylquinoline-4-carboxamide

• ChemBase编号: 727754
• 分子式: C19H15F3N2O2
• 平均质量: 360.3298096
• 单一同位素质量: 360.10856239
• SMILES: c12c(c(C(=O)NCc3cc(c(c(c3)F)OC)F)cc(n1)C)ccc(c2)F
• Canonical SMILES: COc1c(F)cc(cc1F)CNC(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C19H15F3N2O2/c1-10-5-14(13-4-3-12(20)8-17(13)24-10)19(25)23-9-11-6-15(21)18(26-2)16(22)7-11/h3-8H,9H2,1-2H3,(H,23,25)
• InChIKey: DCINHGSQJWJILU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-difluoro-4-methoxyphenyl)methyl]-7-fluoro-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-[(3,5-difluoro-4-methoxyphenyl)methyl]-7-fluoro-2-methylquinoline-4-carboxamide
• 别名: N-(3,5-difluoro-4-methoxybenzyl)-7-fluoro-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.984105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3302517
• LogD (pH = 7.4): 3.331479
• Log P: 3.3314946
• 摩尔折射率: 90.2709 cm^3
• 极化性: 34.5417 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 3.64
• LOG S: -4.94
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4