2-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 839211
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(nc(cs1)C(=O)N)N1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)c1scc(n1)C(=O)N
• InChI: InChI=1S/C16H22N4O3S/c1-11-2-3-13(23-11)9-19-5-6-20(8-12(19)4-7-21)16-18-14(10-24-16)15(17)22/h2-3,10,12,21H,4-9H2,1H3,(H2,17,22)
• InChIKey: SABODABDLZNCGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-{3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.205538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5678273
• LogD (pH = 7.4): 0.7820647
• Log P: 0.92184854
• 摩尔折射率: 92.9059 cm^3
• 极化性: 34.70372 Å^3
• 极化表面积: 95.83 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: 2
• Log P: -0.64
• LOG S: -2.52
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6