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

• ChemBase编号: 595007
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(noc(c1)CCC)C(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C18H21N5O2/c1-2-6-15-11-17(22-25-15)18(24)21-16(14-7-4-3-5-8-14)9-10-23-13-19-12-20-23/h3-5,7-8,11-13,16H,2,6,9-10H2,1H3,(H,21,24)
• InChIKey: FUNATSOKKIMANA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.506147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3516266
• LogD (pH = 7.4): 2.3518653
• Log P: 2.3518715
• 摩尔折射率: 106.6925 cm^3
• 极化性: 35.26014 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.19
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8