N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-fluoro-N,3-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 525289
• 分子式: C18H15FN4O2
• 平均质量: 338.3357032
• 单一同位素质量: 338.11790396
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(C(=O)c1[nH]c2c(c1C)cccc2F)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H15FN4O2/c1-10-12-4-3-5-13(19)17(12)20-16(10)18(24)23(2)9-11-6-7-14-15(8-11)22-25-21-14/h3-8,20H,9H2,1-2H3
• InChIKey: WRXMYVARIXUPJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-fluoro-N,3-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-fluoro-N,3-dimethyl-1H-indole-2-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-7-fluoro-N,3-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.831219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0206203
• LogD (pH = 7.4): 3.0206063
• Log P: 3.0206206
• 摩尔折射率: 91.8408 cm^3
• 极化性: 35.707325 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: 1.75
• LOG S: -4.27
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3