N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 446644
• 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(CNC(=O)c1ncoc1C)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNC(=O)c1ncoc1C
• InChI: InChI=1S/C21H18FN3O2/c1-12-17-9-14(10-23-21(26)20-13(2)27-11-24-20)3-8-18(17)25-19(12)15-4-6-16(22)7-5-15/h3-9,11,25H,10H2,1-2H3,(H,23,26)
• InChIKey: GCRWDAQIELJMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2052355
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6214502
• LogD (pH = 7.4): 3.6214502
• Log P: 3.6214502
• 摩尔折射率: 101.4906 cm^3
• 极化性: 39.891773 Å^3
• 极化表面积: 70.92 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: 2
• Log P: 3.53
• LOG S: -4.86
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4