N-[2-(benzyloxy)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 761018
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: C1(C(=O)NCCOCc2ccccc2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCOCc1ccccc1
• InChI: InChI=1S/C16H23NO3/c1-19-13-16(8-5-9-16)15(18)17-10-11-20-12-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3,(H,17,18)
• InChIKey: JOPIJNVJHFGXSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.674291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.01362
• LogD (pH = 7.4): 2.01362
• Log P: 2.01362
• 摩尔折射率: 78.0458 cm^3
• 极化性: 30.602793 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 8
• 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: -2.56
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 8