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

• ChemBase编号: 692327
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CNC(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C17H20N4O3/c1-9-5-10(2)15-12(6-9)11(3)16(20-15)17(22)18-7-14-19-13(8-23-4)21-24-14/h5-6,20H,7-8H2,1-4H3,(H,18,22)
• InChIKey: MCDFGPZSKVGUDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0810375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4757998
• LogD (pH = 7.4): 2.4757998
• Log P: 2.4758
• 摩尔折射率: 91.7542 cm^3
• 极化性: 34.58672 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.91
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5