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

• ChemBase编号: 544574
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1(c(c(c2c1c(ccc2)C)C)C(=O)NCc1nc(on1)COC)C
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1c(C)c2c(n1C)c(C)ccc2
• InChI: InChI=1S/C17H20N4O3/c1-10-6-5-7-12-11(2)16(21(3)15(10)12)17(22)18-8-13-19-14(9-23-4)24-20-13/h5-7H,8-9H2,1-4H3,(H,18,22)
• InChIKey: UJUIMCBHMIHIJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.254679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2115798
• LogD (pH = 7.4): 2.2115798
• Log P: 2.2115798
• 摩尔折射率: 91.6097 cm^3
• 极化性: 34.58455 Å^3
• 极化表面积: 82.18 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: 1
• Log P: 1.27
• LOG S: -2.68
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5