3-(2H-1,3-benzodioxol-5-ylmethyl)-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-methylpiperidine

• ChemBase编号: 697718
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12c(N3CC(Cc4cc5c(OCO5)cc4)(CCC3)C)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N4O3/c1-3-17-24-18-19(22-12-23-20(18)28-17)25-8-4-7-21(2,11-25)10-14-5-6-15-16(9-14)27-13-26-15/h5-6,9,12H,3-4,7-8,10-11,13H2,1-2H3
• InChIKey: RXWXNNTWBNAFEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-methylpiperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-methylpiperidine
• 别名: 7-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-ethyl[1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0846615
• LogD (pH = 7.4): 4.084862
• Log P: 4.084865
• 摩尔折射率: 104.6243 cm^3
• 极化性: 40.2811 Å^3
• 极化表面积: 73.51 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: 6
• 质子供体: 0
• Log P: 3.7
• LOG S: -7.01
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 4