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

• ChemBase编号: 368153
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c12c(N3CC(C3)Oc3c(CC)cccc3)nc(nc1oc(n2)C)C
• Canonical SMILES: CCc1ccccc1OC1CN(C1)c1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C18H20N4O2/c1-4-13-7-5-6-8-15(13)24-14-9-22(10-14)17-16-18(20-11(2)19-17)23-12(3)21-16/h5-8,14H,4,9-10H2,1-3H3
• InChIKey: YWXYMRABQHXXJI-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-ethylphenoxy)azetidine
• IUPAC传统名: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(2-ethylphenoxy)azetidine
• 别名: 7-[3-(2-ethylphenoxy)azetidin-1-yl]-2,5-dimethyl[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): 3.8338265
• LogD (pH = 7.4): 3.8338313
• Log P: 3.8338313
• 摩尔折射率: 91.0428 cm^3
• 极化性: 34.724453 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: 1.44
• LOG S: -5.44
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4