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

• ChemBase编号: 758572
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)Cc1noc(n1)C
• InChI: InChI=1S/C17H20N4O2/c1-5-21(9-15-18-12(4)23-20-15)17(22)16-11(3)13-8-10(2)6-7-14(13)19-16/h6-8,19H,5,9H2,1-4H3
• InChIKey: DAWMQKINGYUQMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.7909336
• Log P: 2.7909338
• 摩尔折射率: 89.9049 cm^3
• 极化性: 33.88362 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.737178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7909338

Provided by Chembridge

• Log P: 1.13
• LOG S: -2.44
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1