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

• ChemBase编号: 852145
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1nc(no1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C18H20N4O3/c1-11(2)15-9-14(20-24-15)18(23)22(4)10-16-19-17(21-25-16)13-7-5-6-12(3)8-13/h5-9,11H,10H2,1-4H3
• InChIKey: AJHDKPRPLPZQFX-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}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.670811
• LogD (pH = 7.4): 3.670811
• Log P: 3.670811
• 摩尔折射率: 105.1531 cm^3
• 极化性: 35.055405 Å^3
• 极化表面积: 85.26 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: 2.44
• LOG S: -3.76
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5