N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 705030
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1(C(=O)N(CCn2ccc3c2cccc3)C)ncc[nH]1
• Canonical SMILES: CN(C(=O)c1ncc[nH]1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C15H16N4O/c1-18(15(20)14-16-7-8-17-14)10-11-19-9-6-12-4-2-3-5-13(12)19/h2-9H,10-11H2,1H3,(H,16,17)
• InChIKey: OVLZATIAHMDORN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-1H-imidazole-2-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.82907
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6521547
• LogD (pH = 7.4): 1.6528891
• Log P: 1.654472
• 摩尔折射率: 77.434 cm^3
• 极化性: 30.310503 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: 1.8
• LOG S: -2.69
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4