1-(5-methyl-1-benzofuran-2-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 758621
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(C(=O)N2CCN(CCn3ncnc3)CC2)oc2c(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)C(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H21N5O2/c1-14-2-3-16-15(10-14)11-17(25-16)18(24)22-7-4-21(5-8-22)6-9-23-13-19-12-20-23/h2-3,10-13H,4-9H2,1H3
• InChIKey: LFHAMYOOEZLRAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1-benzofuran-2-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(5-methyl-1-benzofuran-2-carbonyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[(5-methyl-1-benzofuran-2-yl)carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.559406
• LogD (pH = 7.4): 1.2328695
• Log P: 1.253965
• 摩尔折射率: 106.9062 cm^3
• 极化性: 36.59753 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.32
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4