N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 749569
• 分子式: C14H13N5O3
• 平均质量: 299.28472
• 单一同位素质量: 299.1018393
• SMILES: c1(C(=O)NCc2cc(no2)c2cc(OC)ccc2)[nH]nnc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNC(=O)c1cnn[nH]1
• InChI: InChI=1S/C14H13N5O3/c1-21-10-4-2-3-9(5-10)12-6-11(22-18-12)7-15-14(20)13-8-16-19-17-13/h2-6,8H,7H2,1H3,(H,15,20)(H,16,17,19)
• InChIKey: DOFOSJMRVOHFLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-3H-1,2,3-triazole-4-carboxamide
• 别名: N-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.155261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6908583
• LogD (pH = 7.4): -0.33829966
• Log P: 0.7752955
• 摩尔折射率: 79.1145 cm^3
• 极化性: 30.02372 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.19
• LOG S: -2.85
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 5