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

• ChemBase编号: 596529
• 分子式: C21H18FN3O2
• 平均质量: 363.3849232
• 单一同位素质量: 363.13830505
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C21H18FN3O2/c1-13-17-10-15(22)8-9-18(17)23-20(13)21(26)25(2)12-16-11-19(24-27-16)14-6-4-3-5-7-14/h3-11,23H,12H2,1-2H3
• InChIKey: MPHPRQMRXVGOSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.557216
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9882195
• LogD (pH = 7.4): 3.9882197
• Log P: 3.98822
• 摩尔折射率: 101.8477 cm^3
• 极化性: 39.993256 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.4
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4