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

• ChemBase编号: 747245
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: n1c(cc(o1)CN(C(=O)Cc1nc(sc1)C)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccncc1)C)Cc1csc(n1)C
• InChI: InChI=1S/C16H16N4O2S/c1-11-18-13(10-23-11)7-16(21)20(2)9-14-8-15(19-22-14)12-3-5-17-6-4-12/h3-6,8,10H,7,9H2,1-2H3
• InChIKey: XTULGFYCVSPVHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2373835
• LogD (pH = 7.4): 1.2434565
• Log P: 1.2435343
• 摩尔折射率: 86.7977 cm^3
• 极化性: 34.07718 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.67
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5