2-[2-methyl-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-indol-1-yl]acetamide

• ChemBase编号: 693924
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(c2nc3c(n2C)cccc3)c(n(c2c1cccc2)CC(=O)N)C
• Canonical SMILES: NC(=O)Cn1c2ccccc2c(c1C)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H18N4O/c1-12-18(19-21-14-8-4-6-10-16(14)22(19)2)13-7-3-5-9-15(13)23(12)11-17(20)24/h3-10H,11H2,1-2H3,(H2,20,24)
• InChIKey: XGORVHGDFKFMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[2-methyl-3-(1-methyl-1,3-benzodiazol-2-yl)indol-1-yl]acetamide
• 别名: 2-[2-methyl-3-(1-methyl-1H-benzimidazol-2-yl)-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.298174
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6283445
• LogD (pH = 7.4): 2.699989
• Log P: 2.7009904
• 摩尔折射率: 104.0065 cm^3
• 极化性: 38.630264 Å^3
• 极化表面积: 65.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.22
• 极化表面积: 65.84 Å^2
• 可自由旋转的化学键: 3