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

• ChemBase编号: 461517
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1noc(c1)COc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C16H15N5O3/c1-2-7-18-16(22)15-8-14(24-20-15)9-23-13-5-3-12(4-6-13)21-11-17-10-19-21/h2-6,8,10-11H,1,7,9H2,(H,18,22)
• InChIKey: FOYWZFGZISSPBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.187044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4152117
• LogD (pH = 7.4): 1.415302
• Log P: 1.4153095
• 摩尔折射率: 88.7549 cm^3
• 极化性: 32.773617 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 1.81
• LOG S: -4.12
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7