1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)azepane

• ChemBase编号: 756087
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N1CCCCCC1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H24N2O4/c1-26-18-8-6-16-7-9-19(13-17(16)12-18)27-15-21-23-20(14-28-21)22(25)24-10-4-2-3-5-11-24/h6-9,12-14H,2-5,10-11,15H2,1H3
• InChIKey: PREDTQIOXWETEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)azepane
• IUPAC传统名: 1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)azepane
• 别名: 1-[(2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3656886
• LogD (pH = 7.4): 3.3656886
• Log P: 3.3656886
• 摩尔折射率: 105.3264 cm^3
• 极化性: 41.590862 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.87
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4