{4-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]morpholin-3-yl}methanol

• ChemBase编号: 649207
• 分子式: C17H20N2O6
• 平均质量: 348.3505
• 单一同位素质量: 348.13213637
• SMILES: c1(C(=O)N2C(COCC2)CO)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: OCC1COCCN1C(=O)c1coc(n1)COc1ccc(cc1)OC
• InChI: InChI=1S/C17H20N2O6/c1-22-13-2-4-14(5-3-13)24-11-16-18-15(10-25-16)17(21)19-6-7-23-9-12(19)8-20/h2-5,10,12,20H,6-9,11H2,1H3
• InChIKey: RVOUSPQZGPKHHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]morpholin-3-yl}methanol
• IUPAC传统名: {4-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]morpholin-3-yl}methanol
• 别名: [4-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)morpholin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.020028
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23244159
• LogD (pH = 7.4): 0.23244159
• Log P: 0.23244159
• 摩尔折射率: 87.1702 cm^3
• 极化性: 33.69361 Å^3
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.68
• LOG S: -1.61
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 6