N-methyl-2-(3-methyl-1,2-oxazol-5-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 795624
• 分子式: C15H15N3O2S2
• 平均质量: 333.4285
• 单一同位素质量: 333.06056874
• SMILES: n1c(scc1CN(C(=O)Cc1onc(c1)C)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)Cc1onc(c1)C
• InChI: InChI=1S/C15H15N3O2S2/c1-10-6-12(20-17-10)7-14(19)18(2)8-11-9-22-15(16-11)13-4-3-5-21-13/h3-6,9H,7-8H2,1-2H3
• InChIKey: FETQISUUGSKUSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-1,2-oxazol-5-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(3-methyl-1,2-oxazol-5-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: N-methyl-2-(3-methyl-5-isoxazolyl)-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): 1.9339455
• LogD (pH = 7.4): 1.933976
• Log P: 1.9339764
• 摩尔折射率: 96.1825 cm^3
• 极化性: 33.021076 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: 1.72
• LOG S: -3.1
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5