N-[2-hydroxy-1-(thian-4-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 818969
• 分子式: C14H22N2O2S2
• 平均质量: 314.46668
• 单一同位素质量: 314.11226995
• SMILES: n1c(c(sc1)CCC(=O)NC(C1CCSCC1)CO)C
• Canonical SMILES: OCC(C1CCSCC1)NC(=O)CCc1scnc1C
• InChI: InChI=1S/C14H22N2O2S2/c1-10-13(20-9-15-10)2-3-14(18)16-12(8-17)11-4-6-19-7-5-11/h9,11-12,17H,2-8H2,1H3,(H,16,18)
• InChIKey: PHHUURJTTKDKCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-1-(thian-4-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[2-hydroxy-1-(thian-4-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[2-hydroxy-1-(tetrahydro-2H-thiopyran-4-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.873413
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0774913
• LogD (pH = 7.4): 1.0778204
• Log P: 1.0778246
• 摩尔折射率: 83.6571 cm^3
• 极化性: 32.4702 Å^3
• 极化表面积: 62.22 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: 3
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.83
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6