2-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase编号: 653161
• 分子式: C18H14N2O3
• 平均质量: 306.31536
• 单一同位素质量: 306.10044232
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)c1nc2c([nH]1)cc(cc2)C(=O)O
• InChI: InChI=1S/C18H14N2O3/c21-10-2-1-3-12-4-6-13(7-5-12)17-19-15-9-8-14(18(22)23)11-16(15)20-17/h4-9,11,21H,2,10H2,(H,19,20)(H,22,23)
• InChIKey: ZLJOLCLMIPSQAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC传统名: 2-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-3H-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-1H-benzimidazole-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.981412
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1619606
• LogD (pH = 7.4): -0.2515788
• Log P: 1.5174507
• 摩尔折射率: 94.5291 cm^3
• 极化性: 34.12023 Å^3
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.07
• LOG S: -4.06
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 5