4-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylpyrimidine

• ChemBase编号: 446996
• 分子式: C17H15ClN4O
• 平均质量: 326.7802
• 单一同位素质量: 326.0934388
• SMILES: c12c(noc1CCN(C2)c1nc(ncc1)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)c1ccnc(n1)C
• InChI: InChI=1S/C17H15ClN4O/c1-11-19-8-6-16(20-11)22-9-7-15-14(10-22)17(21-23-15)12-2-4-13(18)5-3-12/h2-6,8H,7,9-10H2,1H3
• InChIKey: TVWMUHHYDHBNJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylpyrimidine
• IUPAC传统名: 4-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylpyrimidine
• 别名: 3-(4-chlorophenyl)-5-(2-methylpyrimidin-4-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.064068
• LogD (pH = 7.4): 3.855633
• Log P: 3.8870764
• 摩尔折射率: 91.0099 cm^3
• 极化性: 34.545494 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.55
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2