3-methoxy-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

• ChemBase编号: 779577
• 分子式: C20H20F3NO3
• 平均质量: 379.3729096
• 单一同位素质量: 379.13952817
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)CCOC
• Canonical SMILES: COCCC(=O)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H20F3NO3/c1-26-10-9-18(25)24-12-14-11-13-5-4-7-16(19(13)27-14)15-6-2-3-8-17(15)20(21,22)23/h2-8,14H,9-12H2,1H3,(H,24,25)
• InChIKey: GANMGJCXDKTAOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
• IUPAC传统名: 3-methoxy-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
• 别名: 3-methoxy-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.110214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.525058
• LogD (pH = 7.4): 3.5250578
• Log P: 3.525058
• 摩尔折射率: 95.1573 cm^3
• 极化性: 36.992264 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.25
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5