2-{5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 314517
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c2c(c(on2)C)COC)n(nc(n1)CCc1ccccc1)c1ncccc1
• Canonical SMILES: COCc1c(C)onc1c1nc(nn1c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C21H21N5O2/c1-15-17(14-27-2)20(25-28-15)21-23-18(12-11-16-8-4-3-5-9-16)24-26(21)19-10-6-7-13-22-19/h3-10,13H,11-12,14H2,1-2H3
• InChIKey: XQFSTRJQBBRDEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(2-phenylethyl)-1,2,4-triazol-1-yl}pyridine
• 别名: 2-[5-[4-(methoxymethyl)-5-methylisoxazol-3-yl]-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.325893
• LogD (pH = 7.4): 4.3259315
• Log P: 4.325932
• 摩尔折射率: 118.5861 cm^3
• 极化性: 40.485077 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.31
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 7