N-(1,4-dioxan-2-ylmethyl)-7-fluoro-N,2-dimethylquinoline-4-carboxamide

• ChemBase编号: 500439
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: c1(C(=O)N(CC2OCCOC2)C)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(CC1COCCO1)C)C
• InChI: InChI=1S/C17H19FN2O3/c1-11-7-15(14-4-3-12(18)8-16(14)19-11)17(21)20(2)9-13-10-22-5-6-23-13/h3-4,7-8,13H,5-6,9-10H2,1-2H3
• InChIKey: HZPZUJLQVPWPHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-7-fluoro-N,2-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-7-fluoro-N,2-dimethylquinoline-4-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-7-fluoro-N,2-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4960997
• LogD (pH = 7.4): 1.4972415
• Log P: 1.4972562
• 摩尔折射率: 83.4472 cm^3
• 极化性: 32.91773 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.27
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3