{5-methyl-7-[8-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 610826
• 分子式: C20H17F3N2O
• 平均质量: 358.3569896
• 单一同位素质量: 358.12929783
• SMILES: c1(c2c(cc(c1)C)CC(O2)CN)c1c2c(c(C(F)(F)F)ccc2)ncc1
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C20H17F3N2O/c1-11-7-12-9-13(10-24)26-19(12)16(8-11)14-5-6-25-18-15(14)3-2-4-17(18)20(21,22)23/h2-8,13H,9-10,24H2,1H3
• InChIKey: PLLXOERCMZJNLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-methyl-7-[8-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-methyl-7-[8-(trifluoromethyl)quinolin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-methyl-7-[8-(trifluoromethyl)quinolin-4-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): 1.3481368
• LogD (pH = 7.4): 2.4342256
• Log P: 4.3143964
• 摩尔折射率: 93.5232 cm^3
• 极化性: 37.462784 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: 3.43
• LOG S: -3.73
• 极化表面积: 48.14 Å^2
• 可自由旋转的化学键: 2