N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)oxolane-3-carboxamide

• ChemBase编号: 821334
• 分子式: C12H17NO3S
• 平均质量: 255.33328
• 单一同位素质量: 255.09291441
• SMILES: C(=O)(N(Cc1sccc1)CCO)C1COCC1
• Canonical SMILES: OCCN(C(=O)C1COCC1)Cc1cccs1
• InChI: InChI=1S/C12H17NO3S/c14-5-4-13(8-11-2-1-7-17-11)12(15)10-3-6-16-9-10/h1-2,7,10,14H,3-6,8-9H2
• InChIKey: XDDGDWQXLHUGKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)oxolane-3-carboxamide
• 别名: N-(2-hydroxyethyl)-N-(2-thienylmethyl)tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.57351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49666083
• LogD (pH = 7.4): 0.49666086
• Log P: 0.49666086
• 摩尔折射率: 66.0498 cm^3
• 极化性: 25.558796 Å^3
• 极化表面积: 49.77 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: 0.3
• LOG S: -1.32
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5