2-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethan-1-amine

• ChemBase编号: 328166
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(OCC1)CCN
• Canonical SMILES: NCCC1OCCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-17-22(16-26-12-13-27-21(15-26)10-11-24)25-23(28-17)18-6-5-9-20(14-18)29-19-7-3-2-4-8-19/h2-9,14,21H,10-13,15-16,24H2,1H3
• InChIKey: PXJGTXBXYAKPEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethanamine
• 别名: 2-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1205181
• LogD (pH = 7.4): 0.17980155
• Log P: 2.7668672
• 摩尔折射率: 122.8399 cm^3
• 极化性: 44.58763 Å^3
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.1
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 7