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

• ChemBase编号: 497435
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C17H20N4O3/c1-10(2)16-19-15(20-24-16)9-21(3)17(22)14-8-11-7-12(23-4)5-6-13(11)18-14/h5-8,10,18H,9H2,1-4H3
• InChIKey: DRSXJIKLOXMGIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.651045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4310832
• LogD (pH = 7.4): 2.431081
• Log P: 2.4310832
• 摩尔折射率: 90.7385 cm^3
• 极化性: 34.72372 Å^3
• 极化表面积: 84.25 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: 0.48
• LOG S: -2.0
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5