N-(2,2-dimethyloxan-4-yl)-N-ethyl-7-fluoro-2-methylquinoline-4-carboxamide

• ChemBase编号: 707030
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C(=O)c1cc(C)nc2c1ccc(c2)F)C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H25FN2O2/c1-5-23(15-8-9-25-20(3,4)12-15)19(24)17-10-13(2)22-18-11-14(21)6-7-16(17)18/h6-7,10-11,15H,5,8-9,12H2,1-4H3
• InChIKey: MUTLKAHXYXQBJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-7-fluoro-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-7-fluoro-2-methylquinoline-4-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-7-fluoro-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7169771
• LogD (pH = 7.4): 2.7180965
• Log P: 2.7181108
• 摩尔折射率: 95.9401 cm^3
• 极化性: 37.726887 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.18
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3