N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyridin-3-yl)propanamide

• ChemBase编号: 629966
• 分子式: C24H22F2N2O2
• 平均质量: 408.4404864
• 单一同位素质量: 408.16493439
• SMILES: c12c(cc(c3cc(c(cc3)C)F)cc2F)CC(O1)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCC1Cc2c(O1)c(F)cc(c2)c1ccc(c(c1)F)C
• InChI: InChI=1S/C24H22F2N2O2/c1-15-4-6-17(11-21(15)25)18-9-19-10-20(30-24(19)22(26)12-18)14-28-23(29)7-5-16-3-2-8-27-13-16/h2-4,6,8-9,11-13,20H,5,7,10,14H2,1H3,(H,28,29)
• InChIKey: IADKPBVSPBKRLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyridin-3-yl)propanamide
• 别名: N-{[7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.441569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.352468
• LogD (pH = 7.4): 4.4430575
• Log P: 4.44438
• 摩尔折射率: 110.6708 cm^3
• 极化性: 43.23535 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.6
• LOG S: -6.79
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6