1-ethyl-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 598056
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: CCn1c(CN2CCN(CC2)Cc2noc(n2)C)nc2c1cccc2
• InChI: InChI=1S/C18H24N6O/c1-3-24-16-7-5-4-6-15(16)20-18(24)13-23-10-8-22(9-11-23)12-17-19-14(2)25-21-17/h4-7H,3,8-13H2,1-2H3
• InChIKey: CVOPGBSCYWXPIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-ethyl-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)-1,3-benzodiazole
• 别名: 1-ethyl-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1116761
• LogD (pH = 7.4): 1.9970477
• Log P: 2.0354269
• 摩尔折射率: 97.7137 cm^3
• 极化性: 38.08089 Å^3
• 极化表面积: 63.22 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: 6
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.56
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5