N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 819265
• 分子式: C15H20N2O2S2
• 平均质量: 324.4615
• 单一同位素质量: 324.09661989
• SMILES: n1c(c(sc1)CCC(=O)NCC(Cc1sccc1)CO)C
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C15H20N2O2S2/c1-11-14(21-10-17-11)4-5-15(19)16-8-12(9-18)7-13-3-2-6-20-13/h2-3,6,10,12,18H,4-5,7-9H2,1H3,(H,16,19)
• InChIKey: AFZARPVHGZLXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.07915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7350005
• LogD (pH = 7.4): 1.7353296
• Log P: 1.7353339
• 摩尔折射率: 85.7375 cm^3
• 极化性: 32.870907 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.61
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 8