N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 351917
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C22H22N4O2/c1-25-20-9-8-18(28-2)12-17(20)13-21(25)22(27)24-19(14-26-11-10-23-15-26)16-6-4-3-5-7-16/h3-13,15,19H,14H2,1-2H3,(H,24,27)
• InChIKey: GZLOHJDOCVFGGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.027916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2923455
• LogD (pH = 7.4): 2.7567508
• Log P: 2.8234973
• 摩尔折射率: 108.5803 cm^3
• 极化性: 42.339897 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.07
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6