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

• ChemBase编号: 400938
• 分子式: C16H14F4N2O
• 平均质量: 326.2887728
• 单一同位素质量: 326.10422596
• SMILES: c1(c2c(cc(c1)F)CC(O2)CN)c1nc(cc(C(F)(F)F)c1)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1nc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H14F4N2O/c1-8-2-10(16(18,19)20)5-14(22-8)13-6-11(17)3-9-4-12(7-21)23-15(9)13/h2-3,5-6,12H,4,7,21H2,1H3
• InChIKey: TULDJKZUKYOUCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10604697
• LogD (pH = 7.4): 1.2052302
• Log P: 3.08557
• 摩尔折射率: 76.8397 cm^3
• 极化性: 29.78587 Å^3
• 极化表面积: 48.14 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.94
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 2