5-fluoro-N,3-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 676515
• 分子式: C15H15FN4O2
• 平均质量: 302.3036032
• 单一同位素质量: 302.11790396
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C15H15FN4O2/c1-8-11-6-10(16)4-5-12(11)17-14(8)15(21)20(3)7-13-9(2)18-22-19-13/h4-6,17H,7H2,1-3H3
• InChIKey: QCCXPWQYWDCTPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N,3-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-N,3-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-indole-2-carboxamide
• 别名: 5-fluoro-N,3-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.557789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4722852
• LogD (pH = 7.4): 1.4722849
• Log P: 1.4722852
• 摩尔折射率: 80.2039 cm^3
• 极化性: 29.988607 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 2.15
• LOG S: -3.24
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3