N-[2-(2-hydroxyethoxy)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 488177
• 分子式: C13H19NO4S
• 平均质量: 285.35926
• 单一同位素质量: 285.10347909
• SMILES: s1c(C(=O)NCCOCCO)ccc1C1OCCC1
• Canonical SMILES: OCCOCCNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C13H19NO4S/c15-6-9-17-8-5-14-13(16)12-4-3-11(19-12)10-2-1-7-18-10/h3-4,10,15H,1-2,5-9H2,(H,14,16)
• InChIKey: BUNYBOFJGCMIIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-hydroxyethoxy)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-hydroxyethoxy)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(2-hydroxyethoxy)ethyl]-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.834372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6971467
• LogD (pH = 7.4): 0.6971466
• Log P: 0.6971467
• 摩尔折射率: 72.8212 cm^3
• 极化性: 27.93374 Å^3
• 极化表面积: 67.79 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: -0.04
• LOG S: -1.25
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7