N-(2-hydroxyethyl)-3-methyl-N-(thiophen-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 755117
• 分子式: C13H15NO3S
• 平均质量: 265.3281
• 单一同位素质量: 265.07726435
• SMILES: C(=O)(c1c(cco1)C)N(Cc1sccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1occc1C)Cc1cccs1
• InChI: InChI=1S/C13H15NO3S/c1-10-4-7-17-12(10)13(16)14(5-6-15)9-11-3-2-8-18-11/h2-4,7-8,15H,5-6,9H2,1H3
• InChIKey: YGRMCXWHRCLTDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-methyl-N-(thiophen-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-methyl-N-(thiophen-2-ylmethyl)furan-2-carboxamide
• 别名: N-(2-hydroxyethyl)-3-methyl-N-(2-thienylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 15.572804
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7921587
• LogD (pH = 7.4): 1.7921587
• Log P: 1.7921587
• 摩尔折射率: 70.1567 cm^3
• 极化性: 26.24543 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.7
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5