2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 739480
• 分子式: C21H21N5O4
• 平均质量: 407.42254
• 单一同位素质量: 407.15935418
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C21H21N5O4/c1-12(20-23-13(2)25-26-20)22-21(27)18-10-30-19(24-18)11-29-17-7-5-14-4-6-16(28-3)8-15(14)9-17/h4-10,12H,11H2,1-3H3,(H,22,27)(H,23,25,26)
• InChIKey: FOAJNVVZAAHPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-{[(7-methoxy-2-naphthyl)oxy]methyl}-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.0
• LOG S: -3.02
• 极化表面积: 115.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7

JChem

• LogD (pH = 5.5): 2.4673193
• LogD (pH = 7.4): 2.4578788
• Log P: 2.4677339
• 摩尔折射率: 109.6061 cm^3
• 极化性: 42.25694 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
• Acid pKa: 9.026659
• 质子受体: 6
• 质子供体: 2