3-(4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}phenyl)propanoic acid

• ChemBase编号: 794734
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c12c(c(nc(n1)C)c1ccc(cc1)CCC(=O)O)c(no2)C
• Canonical SMILES: OC(=O)CCc1ccc(cc1)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C16H15N3O3/c1-9-14-15(17-10(2)18-16(14)22-19-9)12-6-3-11(4-7-12)5-8-13(20)21/h3-4,6-7H,5,8H2,1-2H3,(H,20,21)
• InChIKey: IBSPRBPSZBZAFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.243044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5022902
• LogD (pH = 7.4): -0.2404684
• Log P: 2.780753
• 摩尔折射率: 80.3333 cm^3
• 极化性: 31.899563 Å^3
• 极化表面积: 89.11 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: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.06
• 极化表面积: 89.11 Å^2
• 可自由旋转的化学键: 4