3,5-difluoro-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 345124
• 分子式: C22H18F2N2O2
• 平均质量: 380.3873264
• 单一同位素质量: 380.13363427
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C22H18F2N2O2/c1-13-4-3-7-25-20(13)19-6-2-5-14-10-18(28-21(14)19)12-26-22(27)15-8-16(23)11-17(24)9-15/h2-9,11,18H,10,12H2,1H3,(H,26,27)
• InChIKey: BVYVRXLCUVJUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 3,5-difluoro-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 3,5-difluoro-N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.650318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3870907
• LogD (pH = 7.4): 4.4052587
• Log P: 4.4054956
• 摩尔折射率: 101.6464 cm^3
• 极化性: 39.352097 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.36
• LOG S: -6.53
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4