N-[(3,4-dimethoxyphenyl)methyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide

• ChemBase编号: 585020
• 分子式: C17H22N2O6
• 平均质量: 350.36638
• 单一同位素质量: 350.14778643
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1OC)CN(C(=O)CN1C(=O)OC(C1=O)(C)C)C
• InChI: InChI=1S/C17H22N2O6/c1-17(2)15(21)19(16(22)25-17)10-14(20)18(3)9-11-6-7-12(23-4)13(8-11)24-5/h6-8H,9-10H2,1-5H3
• InChIKey: FMQAEMYKLMXTFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide
• 别名: N-(3,4-dimethoxybenzyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.078018
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0316697
• LogD (pH = 7.4): 1.0316697
• Log P: 1.0316697
• 摩尔折射率: 88.4394 cm^3
• 极化性: 34.493988 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.84
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 6