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

• ChemBase编号: 828345
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(C(=O)N2CC(=O)N(Cc3ccc(cc3)OC)CC2)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H23N3O3S/c1-4-16-20-13(2)18(26-16)19(24)22-10-9-21(17(23)12-22)11-14-5-7-15(25-3)8-6-14/h5-8H,4,9-12H2,1-3H3
• InChIKey: AYZFCHCAYSGJJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.403101
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.531042
• LogD (pH = 7.4): 1.53111
• Log P: 1.5311109
• 摩尔折射率: 100.3884 cm^3
• 极化性: 38.155098 Å^3
• 极化表面积: 62.74 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: 0.92
• LOG S: -2.71
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5