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

• ChemBase编号: 601293
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c1(c2nc3c(n2C)cccc3)c(n(c2c1cccc2)CC(=O)O)C
• Canonical SMILES: OC(=O)Cn1c2ccccc2c(c1C)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H17N3O2/c1-12-18(19-20-14-8-4-6-10-16(14)21(19)2)13-7-3-5-9-15(13)22(12)11-17(23)24/h3-10H,11H2,1-2H3,(H,23,24)
• InChIKey: LZSBRZRFXPRKMY-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]acetic acid
• IUPAC传统名: [2-methyl-3-(1-methyl-1,3-benzodiazol-2-yl)indol-1-yl]acetic acid
• 别名: [2-methyl-3-(1-methyl-1H-benzimidazol-2-yl)-1H-indol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.287687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3761508
• LogD (pH = 7.4): 0.6799428
• Log P: 2.6803977
• 摩尔折射率: 102.1843 cm^3
• 极化性: 37.897182 Å^3
• 极化表面积: 60.05 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: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.46
• 极化表面积: 60.05 Å^2
• 可自由旋转的化学键: 3