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

• ChemBase编号: 647807
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C17H18N4O2/c1-10-5-4-6-13(7-10)22-14-8-21(9-14)16-15-11(2)20-23-17(15)19-12(3)18-16/h4-7,14H,8-9H2,1-3H3
• InChIKey: AIOWNZFVDBZJSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-(3-methylphenoxy)azetidine
• IUPAC传统名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-(3-methylphenoxy)azetidine
• 别名: 3,6-dimethyl-4-[3-(3-methylphenoxy)-1-azetidinyl]isoxazolo[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): 3.4821656
• LogD (pH = 7.4): 3.4822686
• Log P: 3.48227
• 摩尔折射率: 87.6972 cm^3
• 极化性: 32.887814 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.46
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3