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

• ChemBase编号: 411519
• 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)c1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1cccnc1)C)Cc1csc(n1)C
• InChI: InChI=1S/C15H15N5O2S/c1-10-17-12(9-23-10)6-14(21)20(2)8-13-18-15(19-22-13)11-4-3-5-16-7-11/h3-5,7,9H,6,8H2,1-2H3
• InChIKey: WYWMVBISJKKYHG-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-3-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-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-{[3-(3-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): 1.3049167
• LogD (pH = 7.4): 1.3119712
• Log P: 1.3120618
• 摩尔折射率: 96.0682 cm^3
• 极化性: 32.583344 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: 1.07
• LOG S: -2.52
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5