ethyl 4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 341294
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C15H23N3O3S/c1-5-21-15(20)18-8-6-17(7-9-18)14(19)12-11(4)16-13(22-12)10(2)3/h10H,5-9H2,1-4H3
• InChIKey: RYTIZTVEJGPOKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6104856
• LogD (pH = 7.4): 1.6105398
• Log P: 1.6105405
• 摩尔折射率: 84.8494 cm^3
• 极化性: 32.312244 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: 0.59
• LOG S: -2.08
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4