1-(2-methoxyacetyl)-N,4-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}piperazine-2-carboxamide

• ChemBase编号: 595214
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: C1(N(C(=O)COC)CCN(C1)C)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: COCC(=O)N1CCN(CC1C(=O)N(Cc1csc(n1)C(C)C)C)C
• InChI: InChI=1S/C17H28N4O3S/c1-12(2)16-18-13(11-25-16)8-20(4)17(23)14-9-19(3)6-7-21(14)15(22)10-24-5/h11-12,14H,6-10H2,1-5H3
• InChIKey: PBJXQRDKRSPEAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N,4-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}piperazine-2-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1-(2-methoxyacetyl)-N,4-dimethylpiperazine-2-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1-(methoxyacetyl)-N,4-dimethyl-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 17.714785
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1195809
• LogD (pH = 7.4): 0.14278471
• Log P: 0.2517356
• 摩尔折射率: 97.1492 cm^3
• 极化性: 37.76849 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.29
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6