5-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)-1-phenyl-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 402471
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ccccc1)C1ON=C(C1)C
• Canonical SMILES: CC1=NOC(C1)c1nc(nn1c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C20H20N4O/c1-15-14-18(25-23-15)20-21-19(13-12-16-8-4-2-5-9-16)22-24(20)17-10-6-3-7-11-17/h2-11,18H,12-14H2,1H3
• InChIKey: VMJYZKPTSWXWDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)-1-phenyl-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)-1-phenyl-3-(2-phenylethyl)-1,2,4-triazole
• 别名: 5-(3-methyl-4,5-dihydroisoxazol-5-yl)-1-phenyl-3-(2-phenylethyl)-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): 4.812285
• LogD (pH = 7.4): 4.8391848
• Log P: 4.8395386
• 摩尔折射率: 97.8071 cm^3
• 极化性: 37.70671 Å^3
• 极化表面积: 52.3 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: 4
• 质子供体: 0
• Log P: 4.66
• LOG S: -5.6
• 极化表面积: 52.3 Å^2
• 可自由旋转的化学键: 5