4-[4-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)phenyl]but-3-yn-1-ol

• ChemBase编号: 710985
• 分子式: C19H18N2O
• 平均质量: 290.35902
• 单一同位素质量: 290.14191321
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)c1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)c1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C19H18N2O/c1-13-11-17-18(12-14(13)2)21-19(20-17)16-8-6-15(7-9-16)5-3-4-10-22/h6-9,11-12,22H,4,10H2,1-2H3,(H,20,21)
• InChIKey: UOGDNLWZQOBDBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)phenyl]but-3-yn-1-ol
• IUPAC传统名: 4-[4-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)phenyl]but-3-yn-1-ol
• 别名: 4-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]but-3-yn-1-ol

理论计算性质

JChem

• Acid pKa: 12.01242
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.854579
• LogD (pH = 7.4): 4.295644
• Log P: 4.3062725
• 摩尔折射率: 97.3553 cm^3
• 极化性: 35.400013 Å^3
• 极化表面积: 48.91 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: 3.95
• LOG S: -4.69
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4