3-acetamido-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 337715
• 分子式: C16H20N2O4S
• 平均质量: 336.406
• 单一同位素质量: 336.11437813
• SMILES: c1(C(=O)N(Cc2occc2)C(CO)CC)c(NC(=O)C)ccs1
• Canonical SMILES: CCC(N(C(=O)c1sccc1NC(=O)C)Cc1ccco1)CO
• InChI: InChI=1S/C16H20N2O4S/c1-3-12(10-19)18(9-13-5-4-7-22-13)16(21)15-14(6-8-23-15)17-11(2)20/h4-8,12,19H,3,9-10H2,1-2H3,(H,17,20)
• InChIKey: WYAIKHBZEJCVCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 3-acetamido-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)thiophene-2-carboxamide
• 别名: 3-(acetylamino)-N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.073221
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.105545
• LogD (pH = 7.4): 2.1055365
• Log P: 2.105545
• 摩尔折射率: 88.9213 cm^3
• 极化性: 33.086166 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.04
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 7