N-ethyl-3,5,7-trimethyl-N-(propan-2-yl)-1H-indole-2-carboxamide

• ChemBase编号: 567763
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(C(C)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C(C)C
• InChI: InChI=1S/C17H24N2O/c1-7-19(10(2)3)17(20)16-13(6)14-9-11(4)8-12(5)15(14)18-16/h8-10,18H,7H2,1-6H3
• InChIKey: AHHFEYUOPQQAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3,5,7-trimethyl-N-(propan-2-yl)-1H-indole-2-carboxamide
• IUPAC传统名: N-ethyl-N-isopropyl-3,5,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-ethyl-N-isopropyl-3,5,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.052745
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.9604564
• LogD (pH = 7.4): 3.9604564
• Log P: 3.9604564
• 摩尔折射率: 84.9334 cm^3
• 极化性: 32.908337 Å^3
• 极化表面积: 36.1 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: 1
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.91
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 1