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

• ChemBase编号: 660774
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(c(c(on1)C)COC)C(=O)N(Cc1nc(no1)c1cc(ccc1)C)C
• Canonical SMILES: COCc1c(C)onc1C(=O)N(Cc1onc(n1)c1cccc(c1)C)C
• InChI: InChI=1S/C18H20N4O4/c1-11-6-5-7-13(8-11)17-19-15(26-21-17)9-22(3)18(23)16-14(10-24-4)12(2)25-20-16/h5-8H,9-10H2,1-4H3
• InChIKey: TVCSQEXAYBQZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-N,5-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 4-(methoxymethyl)-N,5-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 4-(methoxymethyl)-N,5-dimethyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.608749
• LogD (pH = 7.4): 2.608749
• Log P: 2.608749
• 摩尔折射率: 107.7246 cm^3
• 极化性: 35.775208 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.86
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6