2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase编号: 710582
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C18H22N2O4/c1-18(2)16(22)20(17(23)24-18)11-15(21)19(3)14-10-6-8-12-7-4-5-9-13(12)14/h4-5,7,9,14H,6,8,10-11H2,1-3H3
• InChIKey: ANKFEOGBNMYYSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.044746
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3358052
• LogD (pH = 7.4): 2.3358052
• Log P: 2.3358052
• 摩尔折射率: 87.6948 cm^3
• 极化性: 34.105293 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.74
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3