N-[2-(2,5-dimethylphenoxy)ethyl]oxolane-3-carboxamide

• ChemBase编号: 494540
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: C(=O)(C1COCC1)NCCOc1c(ccc(c1)C)C
• Canonical SMILES: O=C(C1COCC1)NCCOc1cc(C)ccc1C
• InChI: InChI=1S/C15H21NO3/c1-11-3-4-12(2)14(9-11)19-8-6-16-15(17)13-5-7-18-10-13/h3-4,9,13H,5-8,10H2,1-2H3,(H,16,17)
• InChIKey: PEAQWKBFWZULSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]oxolane-3-carboxamide
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]oxolane-3-carboxamide
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.632793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9966247
• LogD (pH = 7.4): 1.9966247
• Log P: 1.9966247
• 摩尔折射率: 73.9929 cm^3
• 极化性: 28.600147 Å^3
• 极化表面积: 47.56 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: 1.56
• LOG S: -2.45
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5