N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 344244
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)NCCC1=CCCCC1
• InChI: InChI=1S/C21H23N5O3/c27-21(23-11-10-16-4-2-1-3-5-16)20-12-19(29-25-20)13-28-18-8-6-17(7-9-18)26-15-22-14-24-26/h4,6-9,12,14-15H,1-3,5,10-11,13H2,(H,23,27)
• InChIKey: JQVYHNBKDZYYHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7592804
• LogD (pH = 7.4): 2.7593708
• Log P: 2.7593784
• 摩尔折射率: 110.8652 cm^3
• 极化性: 41.230675 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.94
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8