N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide

• ChemBase编号: 434557
• 分子式: C24H26FNO4
• 平均质量: 411.4659432
• 单一同位素质量: 411.18458654
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)C1CCOCC1)c1cc(C(=O)C)ccc1F
• Canonical SMILES: O=C(C1CCOCC1)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C24H26FNO4/c1-14-9-18-11-19(13-26-24(28)16-5-7-29-8-6-16)30-23(18)21(10-14)20-12-17(15(2)27)3-4-22(20)25/h3-4,9-10,12,16,19H,5-8,11,13H2,1-2H3,(H,26,28)
• InChIKey: MYRISHCBQLLQRS-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}oxane-4-carboxamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 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
• Acid pKa: 14.749906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2190948
• LogD (pH = 7.4): 3.219095
• Log P: 3.219095
• 摩尔折射率: 112.4419 cm^3
• 极化性: 44.120853 Å^3

Provided by Chembridge

• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.25