N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 600209
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(nc(sc1)CCC)C(=O)N(Cc1nc(no1)c1cc(ccc1)C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N(Cc1onc(n1)c1cccc(c1)C)C
• InChI: InChI=1S/C18H20N4O2S/c1-4-6-16-19-14(11-25-16)18(23)22(3)10-15-20-17(21-24-15)13-8-5-7-12(2)9-13/h5,7-9,11H,4,6,10H2,1-3H3
• InChIKey: HHCZNXOGWLSFDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.038355
• LogD (pH = 7.4): 4.0383573
• Log P: 4.0383573
• 摩尔折射率: 108.4428 cm^3
• 极化性: 36.842564 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: 3.03
• LOG S: -4.39
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6