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

• ChemBase编号: 718538
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1sc(nc1C)C(C)C)C1CCCO1
• InChI: InChI=1S/C17H25N3O3S/c1-11(2)15-18-12(3)14(24-15)17(22)20-8-6-19(7-9-20)16(21)13-5-4-10-23-13/h11,13H,4-10H2,1-3H3
• InChIKey: SECCDHZYLVCYGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.929197
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0780187
• LogD (pH = 7.4): 1.0780729
• Log P: 1.0780736
• 摩尔折射率: 92.2169 cm^3
• 极化性: 35.256767 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.76
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3