1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazine

• ChemBase编号: 516681
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C18H24N4O2S/c1-12-3-4-15-14(9-12)10-16(25-15)18(23)22-7-5-21(6-8-22)11-17-19-13(2)24-20-17/h10,12H,3-9,11H2,1-2H3
• InChIKey: QRSJTDWCWKRIRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazine
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[(5-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0248106
• LogD (pH = 7.4): 3.0361872
• Log P: 3.0363343
• 摩尔折射率: 99.0188 cm^3
• 极化性: 36.669186 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: 2.88
• LOG S: -4.29
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3