1-(4-methoxyphenyl)-5-methyl-4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperazin-2-one

• ChemBase编号: 779074
• 分子式: C17H19N3O3S2
• 平均质量: 377.48106
• 单一同位素质量: 377.08678348
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2ccc(cc2)OC)nc(sc1)SC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C17H19N3O3S2/c1-11-8-20(12-4-6-13(23-2)7-5-12)15(21)9-19(11)16(22)14-10-25-17(18-14)24-3/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: BMSAYBQLPYJEGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283985
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4920785
• LogD (pH = 7.4): 2.4920785
• Log P: 2.4920785
• 摩尔折射率: 98.3892 cm^3
• 极化性: 37.715622 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.84
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4