5-(2-methoxy-4-methylphenoxymethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 479774
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1noc(c1)COc1c(cc(cc1)C)OC)C
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C18H21N5O4/c1-10-5-6-15(16(7-10)25-4)26-9-13-8-14(23-27-13)18(24)19-11(2)17-20-12(3)21-22-17/h5-8,11H,9H2,1-4H3,(H,19,24)(H,20,21,22)
• InChIKey: UJOOWTCHZSHVBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.026629
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.138565
• LogD (pH = 7.4): 2.129123
• Log P: 2.1389787
• 摩尔折射率: 99.4802 cm^3
• 极化性: 36.605602 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: 0.37
• LOG S: -2.22
• 极化表面积: 115.16 Å^2
• 可自由旋转的化学键: 7