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

• ChemBase编号: 688919
• 分子式: C16H15ClF3N3O
• 平均质量: 357.7580096
• 单一同位素质量: 357.08557446
• SMILES: n1c(nc(c(c1c1cc2c(OC(C2)CN)c(c1)Cl)C)C)C(F)(F)F
• Canonical SMILES: NCC1Cc2c(O1)c(Cl)cc(c2)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C16H15ClF3N3O/c1-7-8(2)22-15(16(18,19)20)23-13(7)9-3-10-4-11(6-21)24-14(10)12(17)5-9/h3,5,11H,4,6,21H2,1-2H3
• InChIKey: HYTVIPYACJYRQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7-chloro-5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {7-chloro-5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({7-chloro-5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-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): 0.911578
• LogD (pH = 7.4): 2.1352644
• Log P: 4.0257463
• 摩尔折射率: 84.9514 cm^3
• 极化性: 32.89384 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: 2.67
• LOG S: -3.08
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2