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

• ChemBase编号: 476131
• 分子式: C24H21F3N2O2
• 平均质量: 426.4309496
• 单一同位素质量: 426.15551258
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H21F3N2O2/c25-24(26,27)21-9-2-1-7-19(21)20-8-3-6-17-13-18(31-23(17)20)15-29-22(30)11-10-16-5-4-12-28-14-16/h1-9,12,14,18H,10-11,13,15H2,(H,29,30)
• InChIKey: SJXLVVHSZFCWEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.082386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.431491
• LogD (pH = 7.4): 4.5220804
• Log P: 4.5234027
• 摩尔折射率: 111.1705 cm^3
• 极化性: 43.097694 Å^3
• 极化表面积: 51.22 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: 4.59
• LOG S: -6.69
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6