N-methyl-2-(2-methyl-1H-indol-3-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 633049
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccncc1)C)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N4O2/c1-14-18(17-5-3-4-6-19(17)23-14)12-21(26)25(2)13-16-11-20(24-27-16)15-7-9-22-10-8-15/h3-11,23H,12-13H2,1-2H3
• InChIKey: AGFWFZWGIYMHQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.26247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3693562
• LogD (pH = 7.4): 2.374089
• Log P: 2.3741498
• 摩尔折射率: 103.7568 cm^3
• 极化性: 41.522556 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.87
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5