4-methyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 326271
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(C(=O)NC(CCn2ncnc2)c2ccccc2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C16H17N5O2/c1-12-15(23-11-18-12)16(22)20-14(13-5-3-2-4-6-13)7-8-21-10-17-9-19-21/h2-6,9-11,14H,7-8H2,1H3,(H,20,22)
• InChIKey: XPABAVQSEZXWIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-5-carboxamide
• 别名: 4-methyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Log P: 0.42808607
• 摩尔折射率: 96.5262 cm^3
• 极化性: 31.588327 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.186056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42784098
• LogD (pH = 7.4): 0.42807668

Provided by Chembridge

• Log P: 1.0
• LOG S: -3.47
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1