1-[5-(3-methoxyphenyl)furan-2-carbonyl]-4-[2-(methylsulfanyl)ethyl]piperazine

• ChemBase编号: 840251
• 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)CCSC)oc(cc1)c1cc(OC)ccc1
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)c1ccc(o1)c1cccc(c1)OC
• InChI: InChI=1S/C19H24N2O3S/c1-23-16-5-3-4-15(14-16)17-6-7-18(24-17)19(22)21-10-8-20(9-11-21)12-13-25-2/h3-7,14H,8-13H2,1-2H3
• InChIKey: RFEFOEUKUBRLSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-methoxyphenyl)furan-2-carbonyl]-4-[2-(methylsulfanyl)ethyl]piperazine
• IUPAC传统名: 1-[5-(3-methoxyphenyl)furan-2-carbonyl]-4-[2-(methylsulfanyl)ethyl]piperazine
• 别名: 1-[5-(3-methoxyphenyl)-2-furoyl]-4-[2-(methylthio)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1281034
• LogD (pH = 7.4): 2.2964318
• Log P: 2.380529
• 摩尔折射率: 101.9736 cm^3
• 极化性: 40.252087 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.27
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6