2-(1-methyl-1H-imidazol-2-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide

• ChemBase编号: 727501
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1c(c2n(ccn2)C)cccc1)C
• Canonical SMILES: Cc1cc(CNC(=O)c2ccccc2c2nccn2C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C23H24N4O/c1-14-11-17(21-20(12-14)15(2)16(3)26-21)13-25-23(28)19-8-6-5-7-18(19)22-24-9-10-27(22)4/h5-12,26H,13H2,1-4H3,(H,25,28)
• InChIKey: CIBUBFUIQYPGKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-imidazol-2-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide
• IUPAC传统名: 2-(1-methylimidazol-2-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide
• 别名: 2-(1-methyl-1H-imidazol-2-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.006537
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.734467
• LogD (pH = 7.4): 4.2131357
• Log P: 4.2271776
• 摩尔折射率: 123.9174 cm^3
• 极化性: 43.979935 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 2.98
• LOG S: -4.46
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4