3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 489567
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(OCC1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)CCc1ccccc1)CCc1c(C)noc1C
• InChI: InChI=1S/C20H26N2O3/c1-15-19(16(2)25-21-15)10-11-20(23)22-12-13-24-18(14-22)9-8-17-6-4-3-5-7-17/h3-7,18H,8-14H2,1-2H3
• InChIKey: GFNLPTUKFPUOCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one
• 别名: 4-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-2-(2-phenylethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6903648
• LogD (pH = 7.4): 2.690418
• Log P: 2.6904187
• 摩尔折射率: 97.4787 cm^3
• 极化性: 37.102375 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.96
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6