N-[(2,6-dimethoxyphenyl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 426372
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: c1(CNC(=O)C2(COC)CCC2)c(OC)cccc1OC
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1c(OC)cccc1OC
• InChI: InChI=1S/C16H23NO4/c1-19-11-16(8-5-9-16)15(18)17-10-12-13(20-2)6-4-7-14(12)21-3/h4,6-7H,5,8-11H2,1-3H3,(H,17,18)
• InChIKey: MVUMIBGQJQORKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-dimethoxyphenyl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[(2,6-dimethoxyphenyl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-(2,6-dimethoxybenzyl)-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.17421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7452528
• LogD (pH = 7.4): 1.7452528
• Log P: 1.7452528
• 摩尔折射率: 79.9287 cm^3
• 极化性: 31.277336 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.22
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 7