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

• ChemBase编号: 708736
• 分子式: C16H15F3N2O
• 平均质量: 308.2983096
• 单一同位素质量: 308.11364777
• SMILES: c1(c2c(cc(c1)C)CC(O2)CN)c1c(C(F)(F)F)cccn1
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C16H15F3N2O/c1-9-5-10-7-11(8-20)22-15(10)12(6-9)14-13(16(17,18)19)3-2-4-21-14/h2-6,11H,7-8,20H2,1H3
• InChIKey: LVPYUQCCRSADNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-methyl-7-[3-(trifluoromethyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-methyl-7-[3-(trifluoromethyl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-methyl-7-[3-(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): 0.35799563
• LogD (pH = 7.4): 1.4447407
• Log P: 3.3249195
• 摩尔折射率: 77.073 cm^3
• 极化性: 30.02136 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: 3.07
• LOG S: -3.06
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 2