2-[4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 658195
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(C(=O)N2CC(N(Cc3occc3)CC2)CCO)c(nc(s1)C)CC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)c1sc(nc1CC)C
• InChI: InChI=1S/C18H25N3O3S/c1-3-16-17(25-13(2)19-16)18(23)21-8-7-20(14(11-21)6-9-22)12-15-5-4-10-24-15/h4-5,10,14,22H,3,6-9,11-12H2,1-2H3
• InChIKey: MWTMEAYGGSPRQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-1-(2-furylmethyl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.92172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42273137
• LogD (pH = 7.4): 1.0599988
• Log P: 1.0789053
• 摩尔折射率: 97.4629 cm^3
• 极化性: 37.13115 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 0.41
• LOG S: -2.2
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6