1-(3-methoxybenzoyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine

• ChemBase编号: 609084
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(oc(nn1)CCC)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCN(CC1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C17H22N4O3/c1-3-5-15-18-19-17(24-15)21-10-8-20(9-11-21)16(22)13-6-4-7-14(12-13)23-2/h4,6-7,12H,3,5,8-11H2,1-2H3
• InChIKey: HOFICOCCUYKDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxybenzoyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine
• IUPAC传统名: 1-(3-methoxybenzoyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine
• 别名: 1-(3-methoxybenzoyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7856653
• LogD (pH = 7.4): 1.7856658
• Log P: 1.7856658
• 摩尔折射率: 92.0091 cm^3
• 极化性: 33.651955 Å^3
• 极化表面积: 71.7 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: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.42
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5