2-[5-methoxy-2-(prop-2-yn-1-yloxy)phenyl]-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 846312
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: c1(nc2c([nH]1)cc(cc2)C)c1c(ccc(c1)OC)OCC#C
• Canonical SMILES: C#CCOc1ccc(cc1c1nc2c([nH]1)cc(cc2)C)OC
• InChI: InChI=1S/C18H16N2O2/c1-4-9-22-17-8-6-13(21-3)11-14(17)18-19-15-7-5-12(2)10-16(15)20-18/h1,5-8,10-11H,9H2,2-3H3,(H,19,20)
• InChIKey: FDDWSGSGISTWPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-methoxy-2-(prop-2-yn-1-yloxy)phenyl]-6-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[5-methoxy-2-(prop-2-yn-1-yloxy)phenyl]-5-methyl-3H-1,3-benzodiazole
• 别名: 2-[5-methoxy-2-(prop-2-yn-1-yloxy)phenyl]-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.312622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5905616
• LogD (pH = 7.4): 3.708634
• Log P: 3.710436
• 摩尔折射率: 95.6179 cm^3
• 极化性: 34.34056 Å^3
• 极化表面积: 47.14 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: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -4.99
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 5