4-(5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)morpholine

• ChemBase编号: 711593
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: c1(noc(c1)COc1c2c(c(cc1)OC)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H20N2O5/c1-24-18-6-7-19(16-5-3-2-4-15(16)18)26-13-14-12-17(21-27-14)20(23)22-8-10-25-11-9-22/h2-7,12H,8-11,13H2,1H3
• InChIKey: NBCPQMZXXAXGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)morpholine
• IUPAC传统名: 4-(5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)morpholine
• 别名: 4-[(5-{[(4-methoxy-1-naphthyl)oxy]methyl}-3-isoxazolyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.121742
• LogD (pH = 7.4): 2.121742
• Log P: 2.121742
• 摩尔折射率: 98.941 cm^3
• 极化性: 38.62511 Å^3
• 极化表面积: 74.03 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: 2.22
• LOG S: -3.04
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 4