N-[(5-ethylpyridin-2-yl)methyl]-8-fluoro-N-methylquinoline-2-carboxamide

• ChemBase编号: 387360
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: n1c(C(=O)N(Cc2ncc(cc2)CC)C)ccc2c1c(F)ccc2
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1ccc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C19H18FN3O/c1-3-13-7-9-15(21-11-13)12-23(2)19(24)17-10-8-14-5-4-6-16(20)18(14)22-17/h4-11H,3,12H2,1-2H3
• InChIKey: CSOPRIVKPUHAOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-8-fluoro-N-methylquinoline-2-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-8-fluoro-N-methylquinoline-2-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-8-fluoro-N-methyl-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4548776
• LogD (pH = 7.4): 3.5030549
• Log P: 3.503708
• 摩尔折射率: 90.2712 cm^3
• 极化性: 35.41633 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.09
• LOG S: -2.04
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4