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

• ChemBase编号: 385943
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)C1CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)Cn1cnc(n1)C1CC1
• InChI: InChI=1S/C19H22N4O2/c1-11-12(2)17(24-4)8-7-15(11)19-21-16(13(3)25-19)9-23-10-20-18(22-23)14-5-6-14/h7-8,10,14H,5-6,9H2,1-4H3
• InChIKey: ZPVNGXILADNNDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7668478
• LogD (pH = 7.4): 3.7669783
• Log P: 3.76698
• 摩尔折射率: 117.7558 cm^3
• 极化性: 36.39155 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.08
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5