N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-difluorophenyl)acetamide

• ChemBase编号: 844009
• 分子式: C23H18F3NO3S
• 平均质量: 445.4541296
• 单一同位素质量: 445.0959491
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)Cc2cc(c(cc2)F)F)sc(cc1)C(=O)C
• Canonical SMILES: O=C(Cc1ccc(c(c1)F)F)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C23H18F3NO3S/c1-12(28)20-4-5-21(31-20)17-10-15(24)8-14-9-16(30-23(14)17)11-27-22(29)7-13-2-3-18(25)19(26)6-13/h2-6,8,10,16H,7,9,11H2,1H3,(H,27,29)
• InChIKey: QCUHTAGGUNAUTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-difluorophenyl)acetamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-difluorophenyl)acetamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4-difluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.364822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3139987
• LogD (pH = 7.4): 4.3139987
• Log P: 4.3139987
• 摩尔折射率: 110.4787 cm^3
• 极化性: 42.71623 Å^3
• 极化表面积: 55.4 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: 4.72
• LOG S: -7.34
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6