1,2-dimethyl-4-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazine

• ChemBase编号: 527240
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(C(=O)N2CC(N(CC2)C)C)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: CN1CCN(CC1C)C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C19H22N6O3/c1-14-10-24(8-7-23(14)2)19(26)18-9-17(28-22-18)11-27-16-5-3-15(4-6-16)25-13-20-12-21-25/h3-6,9,12-14H,7-8,10-11H2,1-2H3
• InChIKey: IGCWDTFIOKASJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-4-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazine
• IUPAC传统名: 1,2-dimethyl-4-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperazine
• 别名: 1,2-dimethyl-4-[(5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolyl)carbonyl]piperazine

理论计算性质

Provided by Chembridge

• Log P: 1.62
• LOG S: -2.05
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 0

JChem

• 摩尔折射率: 104.9578 cm^3
• 极化性: 39.333267 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.13709702
• LogD (pH = 7.4): 1.0762604
• Log P: 1.1714305