1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(4-fluorophenoxymethyl)piperidine

• ChemBase编号: 369958
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c12c(N3CC(COc4ccc(F)cc4)CCC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN4O2/c1-2-16-23-17-18(21-12-22-19(17)26-16)24-9-3-4-13(10-24)11-25-15-7-5-14(20)6-8-15/h5-8,12-13H,2-4,9-11H2,1H3
• InChIKey: KMMDDVHWGVSPIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(4-fluorophenoxymethyl)piperidine
• IUPAC传统名: 1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(4-fluorophenoxymethyl)piperidine
• 别名: 2-ethyl-7-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}[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): 3.5867853
• LogD (pH = 7.4): 3.586987
• Log P: 3.5869896
• 摩尔折射率: 96.0695 cm^3
• 极化性: 36.40674 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.31
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5