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

• ChemBase编号: 476613
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1nc(on1)C)C
• Canonical SMILES: Cc1onc(n1)CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C
• InChI: InChI=1S/C17H20N4O2/c1-9-6-7-10(2)15-14(9)11(3)16(19-15)17(22)21(5)8-13-18-12(4)23-20-13/h6-7,19H,8H2,1-5H3
• InChIKey: NIKKBGQTYLYEKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.195036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9409566
• LogD (pH = 7.4): 2.9409566
• Log P: 2.9409566
• 摩尔折射率: 90.1975 cm^3
• 极化性: 33.807137 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.38
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3