N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2,3,6-trifluorophenyl)acetamide

• ChemBase编号: 533858
• 分子式: C23H17F4NO3S
• 平均质量: 463.4445928
• 单一同位素质量: 463.08652729
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)Cc2c(c(ccc2F)F)F)sc(cc1)C(=O)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C23H17F4NO3S/c1-11(29)19-4-5-20(32-19)16-8-13(24)6-12-7-14(31-23(12)16)10-28-21(30)9-15-17(25)2-3-18(26)22(15)27/h2-6,8,14H,7,9-10H2,1H3,(H,28,30)
• InChIKey: RKIDXJCRWTXVLM-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-(2,3,6-trifluorophenyl)acetamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2,3,6-trifluorophenyl)acetamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2,3,6-trifluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.145707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.456701
• LogD (pH = 7.4): 4.456694
• Log P: 4.456701
• 摩尔折射率: 110.6951 cm^3
• 极化性: 42.481697 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: 4.86
• LOG S: -7.5
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6