1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 565850
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(C(=O)N2CCN(CCn3ncnc3)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H22N6O2/c1-15-17(18(22-27-15)16-5-3-2-4-6-16)19(26)24-10-7-23(8-11-24)9-12-25-14-20-13-21-25/h2-6,13-14H,7-12H2,1H3
• InChIKey: SULMCFKPYSWGLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42436883
• LogD (pH = 7.4): 1.2278081
• Log P: 1.2586015
• 摩尔折射率: 114.5023 cm^3
• 极化性: 39.158024 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: -0.8
• LOG S: -2.5
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5