1-(1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazol-3-yl)ethan-1-one

• ChemBase编号: 556759
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)C(=O)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)Cn1cnc(n1)C(=O)C
• InChI: InChI=1S/C20H18N4O3/c1-12(25)19-21-11-24(23-19)10-17-13(2)27-20(22-17)16-8-9-18(26-3)15-7-5-4-6-14(15)16/h4-9,11H,10H2,1-3H3
• InChIKey: NCDBMOHHVIXJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazol-3-yl)ethanone
• 别名: 1-(1-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.469488
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7108293
• LogD (pH = 7.4): 2.7108355
• Log P: 2.710836
• 摩尔折射率: 122.1637 cm^3
• 极化性: 39.40156 Å^3
• 极化表面积: 83.04 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: 0
• Log P: 2.78
• LOG S: -4.22
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5