N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 543915
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C
• InChI: InChI=1S/C18H22N4O2/c1-6-15-19-14(21-24-15)9-22(5)18(23)17-12(4)13-8-10(2)7-11(3)16(13)20-17/h7-8,20H,6,9H2,1-5H3
• InChIKey: QSBGYYGJTLECIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.05085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5899265
• LogD (pH = 7.4): 3.5899265
• Log P: 3.5899265
• 摩尔折射率: 94.8244 cm^3
• 极化性: 35.64705 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.93
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4