N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 536990
• 分子式: C23H24FNO4
• 平均质量: 397.4393632
• 单一同位素质量: 397.16893647
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)C1OCCC1)c1cc(C(=O)C)ccc1F
• Canonical SMILES: O=C(C1CCCO1)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C23H24FNO4/c1-13-8-16-10-17(12-25-23(27)21-4-3-7-28-21)29-22(16)19(9-13)18-11-15(14(2)26)5-6-20(18)24/h5-6,8-9,11,17,21H,3-4,7,10,12H2,1-2H3,(H,25,27)
• InChIKey: LMGFLOUFIOXBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.366803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2417214
• LogD (pH = 7.4): 3.241721
• Log P: 3.2417214
• 摩尔折射率: 107.4309 cm^3
• 极化性: 42.281597 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.9
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5