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

• ChemBase编号: 600618
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)CN1C(=O)OC(C1=O)(C)C)C)C
• InChI: InChI=1S/C15H21N3O4S/c1-8(12-9(2)23-10(3)16-12)17(6)11(19)7-18-13(20)15(4,5)22-14(18)21/h8H,7H2,1-6H3
• InChIKey: JNFJUGUHCZKJEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.03168
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4216819
• LogD (pH = 7.4): 1.4249252
• Log P: 1.4249667
• 摩尔折射率: 84.1901 cm^3
• 极化性: 32.6362 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.72
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4