methyl 4-(4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)benzoate

• ChemBase编号: 496549
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(N3CCN(c4ccc(C(=O)OC)cc4)CC3)ncnc2oc(n1)CC
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)c1ncnc2c1nc(o2)CC
• InChI: InChI=1S/C19H21N5O3/c1-3-15-22-16-17(20-12-21-18(16)27-15)24-10-8-23(9-11-24)14-6-4-13(5-7-14)19(25)26-2/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: YQCXNGCZEVCXSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)benzoate
• IUPAC传统名: methyl 4-(4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)benzoate
• 别名: methyl 4-[4-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-1-piperazinyl]benzoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0314226
• LogD (pH = 7.4): 3.0316331
• Log P: 3.0316358
• 摩尔折射率: 101.7236 cm^3
• 极化性: 37.945217 Å^3
• 极化表面积: 84.59 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: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.59
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5