(2-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}phenyl)methanol

• ChemBase编号: 402075
• 分子式: C14H13N3O2
• 平均质量: 255.27192
• 单一同位素质量: 255.10077667
• SMILES: c12c(c(nc(n1)C)c1c(CO)cccc1)c(no2)C
• Canonical SMILES: OCc1ccccc1c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C14H13N3O2/c1-8-12-13(11-6-4-3-5-10(11)7-18)15-9(2)16-14(12)19-17-8/h3-6,18H,7H2,1-2H3
• InChIKey: JRKKICWTQMOUFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}phenyl)methanol
• IUPAC传统名: (2-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}phenyl)methanol
• 别名: [2-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.072682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9510891
• LogD (pH = 7.4): 1.9510913
• Log P: 1.9510914
• 摩尔折射率: 71.2406 cm^3
• 极化性: 28.325949 Å^3
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.46
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 2