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

• ChemBase编号: 458273
• 分子式: C23H22FN3O5
• 平均质量: 439.4362832
• 单一同位素质量: 439.15434904
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCC1Oc2c(c3cc(C(=O)C)ccc3F)cc(cc2C1)C
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C23H22FN3O5/c1-11-5-14-7-15(10-25-20(29)9-19-22(30)27-23(31)26-19)32-21(14)17(6-11)16-8-13(12(2)28)3-4-18(16)24/h3-6,8,15,19H,7,9-10H2,1-2H3,(H,25,29)(H2,26,27,30,31)
• InChIKey: NHUBCIIAQHLJMN-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}-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2,5-dioxo-4-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.628878
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4981347
• LogD (pH = 7.4): 1.4956396
• Log P: 1.4981667
• 摩尔折射率: 112.6229 cm^3
• 极化性: 44.06559 Å^3
• 极化表面积: 113.6 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: 5
• 质子供体: 3
• Log P: 2.0
• LOG S: -5.35
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 6