N,1,7-trimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 699365
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)c1cc2c(n1C)c(C)ccc2)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C21H20N4O2/c1-14-5-4-6-16-11-19(25(3)20(14)16)21(26)24(2)13-17-12-18(23-27-17)15-7-9-22-10-8-15/h4-12H,13H2,1-3H3
• InChIKey: OGBKUGCDLPHQRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,7-trimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N,1,7-trimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}indole-2-carboxamide
• 别名: N,1,7-trimethyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.846728
• LogD (pH = 7.4): 2.851461
• Log P: 2.8515217
• 摩尔折射率: 104.3711 cm^3
• 极化性: 41.22924 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 0.7
• LOG S: -2.43
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4