5-(2-methoxy-4-methylphenoxymethyl)-N-(1H-1,2,4-triazol-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 782768
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NCc1nc[nH]n1
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NCc1n[nH]cn1
• InChI: InChI=1S/C16H17N5O4/c1-10-3-4-13(14(5-10)23-2)24-8-11-6-12(21-25-11)16(22)17-7-15-18-9-19-20-15/h3-6,9H,7-8H2,1-2H3,(H,17,22)(H,18,19,20)
• InChIKey: VDXPNGXANXOETO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-4-methylphenoxymethyl)-N-(1H-1,2,4-triazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxy-4-methylphenoxymethyl)-N-(1H-1,2,4-triazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methoxy-4-methylphenoxy)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.775332
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3763144
• LogD (pH = 7.4): 1.3590298
• Log P: 1.3766166
• 摩尔折射率: 90.5456 cm^3
• 极化性: 33.027195 Å^3
• 极化表面积: 115.16 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: 2
• Log P: -0.05
• LOG S: -2.96
• 极化表面积: 115.16 Å^2
• 可自由旋转的化学键: 7