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

• ChemBase编号: 852324
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: c1(nc(oc1)COc1cc2c(cc1)ccc(c2)OC)C(=O)N1CCCCCCC1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C23H26N2O4/c1-27-19-9-7-17-8-10-20(14-18(17)13-19)28-16-22-24-21(15-29-22)23(26)25-11-5-3-2-4-6-12-25/h7-10,13-15H,2-6,11-12,16H2,1H3
• InChIKey: AYRWGGLUUHEDSU-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)azocane
• IUPAC传统名: 1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)azocane
• 别名: 1-[(2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]azocane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8102572
• LogD (pH = 7.4): 3.8102572
• Log P: 3.8102572
• 摩尔折射率: 109.9274 cm^3
• 极化性: 43.432404 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: 3.9
• LOG S: -3.82
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4