N,3,5-trimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 487857
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C21H20N4O2/c1-13-7-8-17-16(10-13)14(2)20(23-17)21(26)25(3)12-15-11-19(24-27-15)18-6-4-5-9-22-18/h4-11,23H,12H2,1-3H3
• InChIKey: WDUNANGNSMBTQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1H-indole-2-carboxamide
• 别名: N,3,5-trimethyl-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.743963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5271087
• LogD (pH = 7.4): 3.527117
• Log P: 3.5271173
• 摩尔折射率: 104.1436 cm^3
• 极化性: 41.240208 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.5
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4