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

• ChemBase编号: 347213
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)C1CC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)Cn1cnc(n1)C1CC1
• InChI: InChI=1S/C21H20N4O2/c1-13-18(11-25-12-22-20(24-25)14-7-8-14)23-21(27-13)17-9-10-19(26-2)16-6-4-3-5-15(16)17/h3-6,9-10,12,14H,7-8,11H2,1-2H3
• InChIKey: JZVZBIZQANMEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 3-cyclopropyl-1-{[2-(4-methoxy-1-naphthyl)-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): 3.7681046
• LogD (pH = 7.4): 3.7682343
• Log P: 3.768236
• 摩尔折射率: 124.1236 cm^3
• 极化性: 40.37507 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: 3.14
• LOG S: -4.51
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5