5-methoxy-N,1,2-trimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-indole-3-carboxamide

• ChemBase编号: 328478
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N(Cc1nc(no1)C)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N(Cc1onc(n1)C)C)c(n2C)C
• InChI: InChI=1S/C17H20N4O3/c1-10-16(13-8-12(23-5)6-7-14(13)21(10)4)17(22)20(3)9-15-18-11(2)19-24-15/h6-8H,9H2,1-5H3
• InChIKey: DRSUFBHSZDEQRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7619361
• LogD (pH = 7.4): 1.7619361
• Log P: 1.7619361
• 摩尔折射率: 91.706 cm^3
• 极化性: 34.566853 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4