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

• ChemBase编号: 840700
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: n1c(noc1CN(C(=O)Cc1nc(sc1)C)C)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)Cc1csc(n1)C
• InChI: InChI=1S/C15H15N5O2S/c1-10-17-11(9-23-10)7-14(21)20(2)8-13-18-15(19-22-13)12-5-3-4-6-16-12/h3-6,9H,7-8H2,1-2H3
• InChIKey: SOLHZCVDMATCDB-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-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6978056
• LogD (pH = 7.4): 1.6991576
• Log P: 1.6991749
• 摩尔折射率: 95.6962 cm^3
• 极化性: 32.59114 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.17
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5