1-[4-(dimethyl-1,2-oxazol-4-yl)phenyl]-2-(morpholin-4-yl)ethan-1-ol

• ChemBase编号: 466307
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(c(onc1C)C)c1ccc(C(CN2CCOCC2)O)cc1
• Canonical SMILES: OC(c1ccc(cc1)c1c(C)noc1C)CN1CCOCC1
• InChI: InChI=1S/C17H22N2O3/c1-12-17(13(2)22-18-12)15-5-3-14(4-6-15)16(20)11-19-7-9-21-10-8-19/h3-6,16,20H,7-11H2,1-2H3
• InChIKey: XFQMSCCWOAQHFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethyl-1,2-oxazol-4-yl)phenyl]-2-(morpholin-4-yl)ethan-1-ol
• IUPAC传统名: 1-[4-(dimethyl-1,2-oxazol-4-yl)phenyl]-2-(morpholin-4-yl)ethanol
• 别名: 1-[4-(3,5-dimethyl-4-isoxazolyl)phenyl]-2-(4-morpholinyl)ethanol

理论计算性质

JChem

• Acid pKa: 14.059755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.091860086
• LogD (pH = 7.4): 1.3116223
• Log P: 1.4085095
• 摩尔折射率: 85.9571 cm^3
• 极化性: 33.939255 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.23
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4