2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 367017
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCN(CC1)CCOc1ccccc1)cc2)C
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-16-22-19-8-7-17(15-20(19)23-16)21(26)25-11-9-24(10-12-25)13-14-27-18-5-3-2-4-6-18/h2-8,15H,9-14H2,1H3,(H,22,23)
• InChIKey: VJMIYGAJAXWKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1H-1,3-benzodiazole
• 别名: 2-methyl-5-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.2029295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8407752
• LogD (pH = 7.4): 2.1102622
• Log P: 2.1717303
• 摩尔折射率: 104.8833 cm^3
• 极化性: 41.36767 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.52
• LOG S: -3.15
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5