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

• ChemBase编号: 491270
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: c1(C(=O)N2CCN(C(=O)c3ccc(cc3)OC)CC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCN(CC1)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C19H22N2O4S/c1-24-15-5-3-14(4-6-15)18(22)20-9-11-21(12-10-20)19(23)17-8-7-16(25-17)13-26-2/h3-8H,9-13H2,1-2H3
• InChIKey: VLLDJKMEXYUFAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7371243
• LogD (pH = 7.4): 1.7371244
• Log P: 1.7371244
• 摩尔折射率: 102.3027 cm^3
• 极化性: 38.39347 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.02
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5