2-{[(3-ethoxyphenyl)methyl]({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl})amino}ethan-1-ol

• ChemBase编号: 794361
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c12nc(oc1ncnc2N(Cc1cc(OCC)ccc1)CCO)C
• Canonical SMILES: OCCN(c1ncnc2c1nc(o2)C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C17H20N4O3/c1-3-23-14-6-4-5-13(9-14)10-21(7-8-22)16-15-17(19-11-18-16)24-12(2)20-15/h4-6,9,11,22H,3,7-8,10H2,1-2H3
• InChIKey: JOMDVROCMIUTQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-ethoxyphenyl)methyl]({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl})amino}ethan-1-ol
• IUPAC传统名: 2-{[(3-ethoxyphenyl)methyl]({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl})amino}ethanol
• 别名: 2-[(3-ethoxybenzyl)(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.575797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8227029
• LogD (pH = 7.4): 1.8228886
• Log P: 1.822891
• 摩尔折射率: 90.6395 cm^3
• 极化性: 34.39557 Å^3
• 极化表面积: 84.51 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: 2.02
• LOG S: -3.32
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 7