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

• ChemBase编号: 592150
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2c(OC)cccc2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CC(=O)N(CC1C)c1ccccc1OC)C
• InChI: InChI=1S/C18H22N4O3S/c1-11-9-22(13-7-5-6-8-14(13)25-4)15(23)10-21(11)17(24)16-12(2)20-18(19-3)26-16/h5-8,11H,9-10H2,1-4H3,(H,19,20)
• InChIKey: AUNYDJZIGCMVTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.22192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.214414
• LogD (pH = 7.4): 1.2145964
• Log P: 1.2145988
• 摩尔折射率: 100.5717 cm^3
• 极化性: 37.543392 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 0.71
• LOG S: -2.54
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4