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

• ChemBase编号: 599259
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1c(noc1CN(C(=O)CCc1c(ncs1)C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C18H20N4O2S/c1-12-5-4-6-14(9-12)18-20-16(24-21-18)10-22(3)17(23)8-7-15-13(2)19-11-25-15/h4-6,9,11H,7-8,10H2,1-3H3
• InChIKey: JTEIDLXMKZEAKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2148404
• LogD (pH = 7.4): 3.2152152
• Log P: 3.21522
• 摩尔折射率: 108.3282 cm^3
• 极化性: 37.03775 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.21
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6