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

• ChemBase编号: 355510
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C
• InChI: InChI=1S/C19H24N4O/c1-6-23-8-7-20-16(23)11-22(5)19(24)18-14(4)15-10-12(2)9-13(3)17(15)21-18/h7-10,21H,6,11H2,1-5H3
• InChIKey: HTTMCLYGVYOWDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.051331
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.555643
• LogD (pH = 7.4): 3.0732622
• Log P: 3.089919
• 摩尔折射率: 97.5571 cm^3
• 极化性: 37.364197 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.18
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4