N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-fluoro-N,2-dimethylquinoline-4-carboxamide

• ChemBase编号: 830927
• 分子式: C19H15FN4O2
• 平均质量: 350.3464032
• 单一同位素质量: 350.11790396
• SMILES: c1(C(=O)N(Cc2cc3c(non3)cc2)C)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(Cc1ccc2c(c1)non2)C)C
• InChI: InChI=1S/C19H15FN4O2/c1-11-7-15(14-5-4-13(20)9-17(14)21-11)19(25)24(2)10-12-3-6-16-18(8-12)23-26-22-16/h3-9H,10H2,1-2H3
• InChIKey: BRHLHYUPXWMWTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-fluoro-N,2-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-fluoro-N,2-dimethylquinoline-4-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-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): 2.7763162
• LogD (pH = 7.4): 2.7774463
• Log P: 2.7774608
• 摩尔折射率: 94.3484 cm^3
• 极化性: 37.1065 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.93
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3