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

• ChemBase编号: 592993
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: N1(C(=O)c2oc(cc2)CSC)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCN(C(C1)CC)C(C)C
• InChI: InChI=1S/C16H26N2O2S/c1-5-13-10-17(8-9-18(13)12(2)3)16(19)15-7-6-14(20-15)11-21-4/h6-7,12-13H,5,8-11H2,1-4H3
• InChIKey: OYNOGAMQOBJCGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.42388114
• LogD (pH = 7.4): 2.10376
• Log P: 2.5262074
• 摩尔折射率: 89.008 cm^3
• 极化性: 34.146698 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.66
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5