2-(4-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}piperazin-1-yl)-N-ethylacetamide

• ChemBase编号: 511177
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: c1(oc(cc1)CN1CCN(CC(=O)NCC)CC1)SC1CCCCC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C19H31N3O2S/c1-2-20-18(23)15-22-12-10-21(11-13-22)14-16-8-9-19(24-16)25-17-6-4-3-5-7-17/h8-9,17H,2-7,10-15H2,1H3,(H,20,23)
• InChIKey: UZOLZHDCBBTSDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}piperazin-1-yl)-N-ethylacetamide
• IUPAC传统名: 2-(4-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}piperazin-1-yl)-N-ethylacetamide
• 别名: 2-(4-{[5-(cyclohexylthio)-2-furyl]methyl}piperazin-1-yl)-N-ethylacetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.0458555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0693698
• LogD (pH = 7.4): 2.286556
• Log P: 2.3827562
• 摩尔折射率: 103.7186 cm^3
• 极化性: 40.681683 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.58
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7