1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-[(2-methylphenyl)methoxy]azetidine

• ChemBase编号: 444773
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c12c(N3CC(C3)OCc3c(C)cccc3)nc(nc1oc(n2)C)C
• Canonical SMILES: Cc1nc2oc(nc2c(n1)N1CC(C1)OCc1ccccc1C)C
• InChI: InChI=1S/C18H20N4O2/c1-11-6-4-5-7-14(11)10-23-15-8-22(9-15)17-16-18(20-12(2)19-17)24-13(3)21-16/h4-7,15H,8-10H2,1-3H3
• InChIKey: WNTXFFZKWWSDLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-[(2-methylphenyl)methoxy]azetidine
• IUPAC传统名: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-[(2-methylphenyl)methoxy]azetidine
• 别名: 2,5-dimethyl-7-{3-[(2-methylbenzyl)oxy]azetidin-1-yl}[1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.421719
• LogD (pH = 7.4): 3.4217236
• Log P: 3.4217238
• 摩尔折射率: 91.5457 cm^3
• 极化性: 34.735214 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -4.76
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4