N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 579948
• 分子式: C16H14F3N3O3
• 平均质量: 353.2958696
• 单一同位素质量: 353.09872598
• SMILES: C(c1nc(nc(c1)C)CNC(=O)c1cc2c(OCCO2)cc1)(F)(F)F
• Canonical SMILES: Cc1nc(CNC(=O)c2ccc3c(c2)OCCO3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H14F3N3O3/c1-9-6-13(16(17,18)19)22-14(21-9)8-20-15(23)10-2-3-11-12(7-10)25-5-4-24-11/h2-3,6-7H,4-5,8H2,1H3,(H,20,23)
• InChIKey: VXHYJRXSGGKQJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.38442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1526694
• LogD (pH = 7.4): 2.1526766
• Log P: 2.1526766
• 摩尔折射率: 81.9713 cm^3
• 极化性: 30.170015 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -5.14
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 3