1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 457344
• 分子式: C18H21ClN6O
• 平均质量: 372.85194
• 单一同位素质量: 372.146537
• SMILES: n1c(noc1CN1CCN(Cc2n(ccn2)C)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C18H21ClN6O/c1-23-6-5-20-16(23)12-24-7-9-25(10-8-24)13-17-21-18(22-26-17)14-3-2-4-15(19)11-14/h2-6,11H,7-10,12-13H2,1H3
• InChIKey: RYDOAJDRFWBFTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1650965
• LogD (pH = 7.4): 2.5517852
• Log P: 2.61076
• 摩尔折射率: 112.6009 cm^3
• 极化性: 39.129986 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: 7
• 质子供体: 0
• Log P: 2.18
• LOG S: -1.74
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5