1-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-6-carboxamide

• ChemBase编号: 654728
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: n1c(noc1CNC(=O)c1cc2n(ccc2cc1)C)Cc1sccc1
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C18H16N4O2S/c1-22-7-6-12-4-5-13(9-15(12)22)18(23)19-11-17-20-16(21-24-17)10-14-3-2-8-25-14/h2-9H,10-11H2,1H3,(H,19,23)
• InChIKey: XKAOCZMAAHTVON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}indole-6-carboxamide
• 别名: 1-methyl-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.482938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.283123
• LogD (pH = 7.4): 3.2831233
• Log P: 3.2831233
• 摩尔折射率: 96.8082 cm^3
• 极化性: 36.682224 Å^3
• 极化表面积: 72.95 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: 2.33
• LOG S: -3.76
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5