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

• ChemBase编号: 707041
• 分子式: C20H16N4O4
• 平均质量: 376.36544
• 单一同位素质量: 376.11715501
• SMILES: n1c(onc1CNC(=O)c1cc2n(ccc2cc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H16N4O4/c1-24-7-6-12-2-3-13(8-15(12)24)19(25)21-10-18-22-20(28-23-18)14-4-5-16-17(9-14)27-11-26-16/h2-9H,10-11H2,1H3,(H,21,25)
• InChIKey: RHHVLYPPBDZLRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.540021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0963466
• LogD (pH = 7.4): 3.0963466
• Log P: 3.0963466
• 摩尔折射率: 111.6242 cm^3
• 极化性: 39.415955 Å^3
• 极化表面积: 91.41 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: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.06
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 4