N-(1-benzothiophen-2-ylmethyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide

• ChemBase编号: 363779
• 分子式: C17H18N2O4S
• 平均质量: 346.40082
• 单一同位素质量: 346.09872807
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: O=C(N(Cc1cc2c(s1)cccc2)C)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C17H18N2O4S/c1-17(2)15(21)19(16(22)23-17)10-14(20)18(3)9-12-8-11-6-4-5-7-13(11)24-12/h4-8H,9-10H2,1-3H3
• InChIKey: ZJLYEUWIALSSFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide
• 别名: N-(1-benzothien-2-ylmethyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.06994
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3554764
• LogD (pH = 7.4): 2.3554764
• Log P: 2.3554764
• 摩尔折射率: 88.6372 cm^3
• 极化性: 35.544533 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.88
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4