N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2-methylfuran-3-carboxamide

• ChemBase编号: 522903
• 分子式: C14H17NO3S
• 平均质量: 279.35468
• 单一同位素质量: 279.09291441
• SMILES: c1(C(=O)NCC(Cc2sccc2)CO)c(occ1)C
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1ccoc1C
• InChI: InChI=1S/C14H17NO3S/c1-10-13(4-5-18-10)14(17)15-8-11(9-16)7-12-3-2-6-19-12/h2-6,11,16H,7-9H2,1H3,(H,15,17)
• InChIKey: IEWDHPZHRNVWRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2-methylfuran-3-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2-methylfuran-3-carboxamide
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.4354925
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7278042
• LogD (pH = 7.4): 1.7278043
• Log P: 1.7278043
• 摩尔折射率: 75.0102 cm^3
• 极化性: 28.075132 Å^3
• 极化表面积: 62.47 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: 2.0
• LOG S: -2.95
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6