6-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 528967
• 分子式: C18H15FN4O4
• 平均质量: 370.3345032
• 单一同位素质量: 370.1077332
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1nc(oc1)COc1cc(F)ccc1)C2
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1Cc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C18H15FN4O4/c1-10-20-14-7-23(6-13(14)17(24)21-10)18(25)15-8-27-16(22-15)9-26-12-4-2-3-11(19)5-12/h2-5,8H,6-7,9H2,1H3,(H,20,21,24)
• InChIKey: LJNPIDXIGHFIME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-methyl-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2-methyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.18839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1795832
• LogD (pH = 7.4): 0.17345524
• Log P: 0.17966245
• 摩尔折射率: 92.2081 cm^3
• 极化性: 34.233955 Å^3
• 极化表面积: 97.03 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: -0.51
• LOG S: -2.77
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 4