{7-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 419014
• 分子式: C16H15F4N3O
• 平均质量: 341.3034128
• 单一同位素质量: 341.115125
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CN)nc(nc(c1C)C)C(F)(F)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C16H15F4N3O/c1-7-8(2)22-15(16(18,19)20)23-13(7)12-5-10(17)3-9-4-11(6-21)24-14(9)12/h3,5,11H,4,6,21H2,1-2H3
• InChIKey: VQVCBHURVWMEPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {7-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({7-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49435645
• LogD (pH = 7.4): 1.7180274
• Log P: 3.608529
• 摩尔折射率: 80.363 cm^3
• 极化性: 30.719156 Å^3
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.47
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2