1-(4-methoxyphenyl)-3-methyl-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperazin-2-one

• ChemBase编号: 693015
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: N1(C(=O)c2oc(cc2)CSC)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCN(C(=O)C1C)c1ccc(cc1)OC
• InChI: InChI=1S/C19H22N2O4S/c1-13-18(22)21(14-4-6-15(24-2)7-5-14)11-10-20(13)19(23)17-9-8-16(25-17)12-26-3/h4-9,13H,10-12H2,1-3H3
• InChIKey: YGXRQGFGMVXVCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-3-methyl-4-{5-[(methylthio)methyl]-2-furoyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.311325
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9825267
• LogD (pH = 7.4): 1.9825267
• Log P: 1.9825267
• 摩尔折射率: 101.3136 cm^3
• 极化性: 38.592842 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: 1.78
• LOG S: -3.45
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5