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

• ChemBase编号: 747273
• 分子式: C23H21FN2O4
• 平均质量: 408.4222432
• 单一同位素质量: 408.14853538
• SMILES: c1(C(=O)NCC2Oc3c(c4cc(C(=O)C)ccc4F)cc(cc3C2)C)c(nco1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)c1ocnc1C
• InChI: InChI=1S/C23H21FN2O4/c1-12-6-16-8-17(10-25-23(28)21-13(2)26-11-29-21)30-22(16)19(7-12)18-9-15(14(3)27)4-5-20(18)24/h4-7,9,11,17H,8,10H2,1-3H3,(H,25,28)
• InChIKey: FAMORTVEPJABMM-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}-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.060846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.645526
• LogD (pH = 7.4): 2.6455178
• Log P: 2.6455262
• 摩尔折射率: 109.5401 cm^3
• 极化性: 42.100277 Å^3
• 极化表面积: 81.43 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: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -6.27
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5