1-(4-{[3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)-1H-1,2,4-triazole

• ChemBase编号: 678154
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(C(=O)N2C(C=CC2)CC)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: CCC1C=CCN1C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C19H19N5O3/c1-2-14-4-3-9-23(14)19(25)18-10-17(27-22-18)11-26-16-7-5-15(6-8-16)24-13-20-12-21-24/h3-8,10,12-14H,2,9,11H2,1H3
• InChIKey: CTUPGUMHZFHHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-{[3-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)-1,2,4-triazole
• 别名: 1-[4-({3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]isoxazol-5-yl}methoxy)phenyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2024262
• LogD (pH = 7.4): 2.2025228
• Log P: 2.202524
• 摩尔折射率: 101.7813 cm^3
• 极化性: 37.55809 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.39
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6