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

• ChemBase编号: 682234
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: C1(C(=O)NCCOc2c(OC)cccc2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCOc1ccccc1OC
• InChI: InChI=1S/C16H23NO4/c1-19-12-16(8-5-9-16)15(18)17-10-11-21-14-7-4-3-6-13(14)20-2/h3-4,6-7H,5,8-12H2,1-2H3,(H,17,18)
• InChIKey: QKVVNRDCGOVSIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.315163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8225005
• LogD (pH = 7.4): 1.8225006
• Log P: 1.8225006
• 摩尔折射率: 79.4051 cm^3
• 极化性: 31.282959 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.42
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 8