2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 524673
• 分子式: C15H13F3N2O2
• 平均质量: 310.2711296
• 单一同位素质量: 310.09291233
• SMILES: c1(nc(ccn1)CCC(F)(F)F)c1cc2c(OCCO2)cc1
• Canonical SMILES: FC(CCc1ccnc(n1)c1ccc2c(c1)OCCO2)(F)F
• InChI: InChI=1S/C15H13F3N2O2/c16-15(17,18)5-3-11-4-6-19-14(20-11)10-1-2-12-13(9-10)22-8-7-21-12/h1-2,4,6,9H,3,5,7-8H2
• InChIKey: VNMIVRAKSQYACW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1980896
• LogD (pH = 7.4): 3.198465
• Log P: 3.1984699
• 摩尔折射率: 83.6935 cm^3
• 极化性: 27.84458 Å^3
• 极化表面积: 44.24 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: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.46
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 3