3-cyclopropyl-1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 529842
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)C1CC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)Cn1cnc(n1)C1CC1
• InChI: InChI=1S/C19H22N4O3/c1-11-16(24-3)8-7-14(17(11)25-4)19-21-15(12(2)26-19)9-23-10-20-18(22-23)13-5-6-13/h7-8,10,13H,5-6,9H2,1-4H3
• InChIKey: BADDNJFPJBSFBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 3-cyclopropyl-1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0709596
• LogD (pH = 7.4): 3.0710871
• Log P: 3.0710888
• 摩尔折射率: 119.1778 cm^3
• 极化性: 37.165287 Å^3
• 极化表面积: 75.2 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.48
• 极化表面积: 75.2 Å^2