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

• ChemBase编号: 654467
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: c1(C(=O)N2OCCCC2)nc(oc1)COc1cc2c(ccc(c2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N1CCCCO1
• InChI: InChI=1S/C20H20N2O5/c1-24-16-6-4-14-5-7-17(11-15(14)10-16)25-13-19-21-18(12-26-19)20(23)22-8-2-3-9-27-22/h4-7,10-12H,2-3,8-9,13H2,1H3
• InChIKey: YVYFJXDQXDBFSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.01

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.627654
• LogD (pH = 7.4): 2.627654
• Log P: 2.627654
• 摩尔折射率: 97.4746 cm^3
• 极化性: 38.612427 Å^3
• 极化表面积: 74.03 Å^2