N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide

• ChemBase编号: 444402
• 分子式: C18H22N2O6
• 平均质量: 362.37708
• 单一同位素质量: 362.14778643
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C18H22N2O6/c1-11(12-5-6-13-14(9-12)25-8-7-24-13)19(4)15(21)10-20-16(22)18(2,3)26-17(20)23/h5-6,9,11H,7-8,10H2,1-4H3
• InChIKey: RLMZZHLTQAFWCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.047586
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2767198
• LogD (pH = 7.4): 1.2767198
• Log P: 1.2767198
• 摩尔折射率: 90.8892 cm^3
• 极化性: 35.609344 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.16
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 4