2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 846664
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(nc(cs1)C(=O)N)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)c1scc(n1)C(=O)N
• InChI: InChI=1S/C16H18N4O2S/c1-10-5-11(2)7-12(6-10)20-4-3-19(8-14(20)21)16-18-13(9-23-16)15(17)22/h5-7,9H,3-4,8H2,1-2H3,(H2,17,22)
• InChIKey: DKFJBKCXAWCVSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.955875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2924912
• LogD (pH = 7.4): 2.2924922
• Log P: 2.2924922
• 摩尔折射率: 89.4659 cm^3
• 极化性: 33.0947 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.01
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 3