8-fluoro-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylquinoline-2-carboxamide

• ChemBase编号: 623605
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: n1c(C(=O)N(C(c2ncccc2)COC)C)ccc2c1c(F)ccc2
• Canonical SMILES: COCC(N(C(=O)c1ccc2c(n1)c(F)ccc2)C)c1ccccn1
• InChI: InChI=1S/C19H18FN3O2/c1-23(17(12-25-2)15-8-3-4-11-21-15)19(24)16-10-9-13-6-5-7-14(20)18(13)22-16/h3-11,17H,12H2,1-2H3
• InChIKey: XWSSYVTYEPBAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylquinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylquinoline-2-carboxamide
• 别名: 8-fluoro-N-[2-methoxy-1-(2-pyridinyl)ethyl]-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): 2.6983533
• LogD (pH = 7.4): 2.7105408
• Log P: 2.7106986
• 摩尔折射率: 91.4178 cm^3
• 极化性: 36.187595 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.43
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5