1-(methoxymethyl)-N-[2-(oxolan-3-yl)ethyl]cyclobutane-1-carboxamide

• ChemBase编号: 753736
• 分子式: C13H23NO3
• 平均质量: 241.32662
• 单一同位素质量: 241.1677936
• SMILES: C1(C(=O)NCCC2COCC2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCC1COCC1
• InChI: InChI=1S/C13H23NO3/c1-16-10-13(5-2-6-13)12(15)14-7-3-11-4-8-17-9-11/h11H,2-10H2,1H3,(H,14,15)
• InChIKey: JZZOVEIRVWJGJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[2-(oxolan-3-yl)ethyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[2-(oxolan-3-yl)ethyl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[2-(tetrahydrofuran-3-yl)ethyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.811061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7579089
• LogD (pH = 7.4): 0.7579091
• Log P: 0.7579091
• 摩尔折射率: 65.6832 cm^3
• 极化性: 25.82696 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.36
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6