1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4-(2-phenoxyethyl)piperazine

• ChemBase编号: 779710
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccccc2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C19H24N2O3S/c1-25-15-17-7-8-18(24-17)19(22)21-11-9-20(10-12-21)13-14-23-16-5-3-2-4-6-16/h2-8H,9-15H2,1H3
• InChIKey: VYCMSHAPGMIIOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4-(2-phenoxyethyl)piperazine
• IUPAC传统名: 1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4-(2-phenoxyethyl)piperazine
• 别名: 1-{5-[(methylthio)methyl]-2-furoyl}-4-(2-phenoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5792085
• LogD (pH = 7.4): 2.4232426
• Log P: 2.4577765
• 摩尔折射率: 101.45 cm^3
• 极化性: 38.89589 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.95
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7