2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 405034
• 分子式: C16H17N3O2S2
• 平均质量: 347.45508
• 单一同位素质量: 347.0762188
• SMILES: c1(CC(=O)N(Cc2nc(sc2)c2sccc2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)Cc1c(C)noc1C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C16H17N3O2S2/c1-10-13(11(2)21-18-10)7-15(20)19(3)8-12-9-23-16(17-12)14-5-4-6-22-14/h4-6,9H,7-8H2,1-3H3
• InChIKey: WCGVTOJONJEJPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.213463
• LogD (pH = 7.4): 2.2135355
• Log P: 2.2135365
• 摩尔折射率: 101.4547 cm^3
• 极化性: 34.777546 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: 2.18
• LOG S: -3.6
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5