3-(2,5-dimethoxyphenyl)-1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}pyrrolidine

• ChemBase编号: 411968
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)c1nc(C)nc2c1c(C)no2)OC
• InChI: InChI=1S/C19H22N4O3/c1-11-17-18(20-12(2)21-19(17)26-22-11)23-8-7-13(10-23)15-9-14(24-3)5-6-16(15)25-4/h5-6,9,13H,7-8,10H2,1-4H3
• InChIKey: FYGXNRQKVPMLCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0174725
• LogD (pH = 7.4): 3.0175867
• Log P: 3.0175881
• 摩尔折射率: 99.4366 cm^3
• 极化性: 37.254025 Å^3
• 极化表面积: 73.51 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: 0
• Log P: 1.48
• LOG S: -3.05
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 4