8-fluoro-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylquinoline-2-carboxamide

• ChemBase编号: 344934
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: n1c(C(=O)N(Cc2c(c(c(cn2)C)OC)C)C)ccc2c1c(F)ccc2
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)c1ccc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C20H20FN3O2/c1-12-10-22-17(13(2)19(12)26-4)11-24(3)20(25)16-9-8-14-6-5-7-15(21)18(14)23-16/h5-10H,11H2,1-4H3
• InChIKey: OPNWFQKMQMIGIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylquinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylquinoline-2-carboxamide
• 别名: 8-fluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4643266
• LogD (pH = 7.4): 3.3580146
• Log P: 3.4148893
• 摩尔折射率: 97.1746 cm^3
• 极化性: 37.86007 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 2.3
• LOG S: -3.74
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4