N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 386075
• 分子式: C11H13N3O2S2
• 平均质量: 283.36982
• 单一同位素质量: 283.04491867
• SMILES: c1(nc(cs1)C)SCC(=O)N(Cc1nocc1)C
• Canonical SMILES: O=C(N(Cc1nocc1)C)CSc1scc(n1)C
• InChI: InChI=1S/C11H13N3O2S2/c1-8-6-17-11(12-8)18-7-10(15)14(2)5-9-3-4-16-13-9/h3-4,6H,5,7H2,1-2H3
• InChIKey: CAUGMZCBYQCPLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: N-(isoxazol-3-ylmethyl)-N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 18.731127
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0533851
• LogD (pH = 7.4): 1.0534247
• Log P: 1.0534252
• 摩尔折射率: 71.4703 cm^3
• 极化性: 27.182833 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.26
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5