1-(3,5-dichloro-4-methylbenzoyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase编号: 793773
• 分子式: C16H18Cl2N4O2
• 平均质量: 369.24572
• 单一同位素质量: 368.0806812
• SMILES: n1c(noc1C)CN1CCN(C(=O)c2cc(c(c(c2)Cl)C)Cl)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C16H18Cl2N4O2/c1-10-13(17)7-12(8-14(10)18)16(23)22-5-3-21(4-6-22)9-15-19-11(2)24-20-15/h7-8H,3-6,9H2,1-2H3
• InChIKey: ADJNUXXZMASYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dichloro-4-methylbenzoyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-(3,5-dichloro-4-methylbenzoyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-(3,5-dichloro-4-methylbenzoyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.884556
• LogD (pH = 7.4): 2.9020073
• Log P: 2.9022346
• 摩尔折射率: 94.8108 cm^3
• 极化性: 35.254616 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.98
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3