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

• ChemBase编号: 827360
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12c(N3CC(c4cc(ccc4)C)CCC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C19H22N4O/c1-3-16-22-17-18(20-12-21-19(17)24-16)23-9-5-8-15(11-23)14-7-4-6-13(2)10-14/h4,6-7,10,12,15H,3,5,8-9,11H2,1-2H3
• InChIKey: ZCXAXQYXCRKZHV-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-(3-methylphenyl)piperidine
• IUPAC传统名: 1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-(3-methylphenyl)piperidine
• 别名: 2-ethyl-7-[3-(3-methylphenyl)-1-piperidinyl][1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.15228
• LogD (pH = 7.4): 4.1524806
• Log P: 4.1524835
• 摩尔折射率: 94.8995 cm^3
• 极化性: 35.885803 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.37
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3