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

• ChemBase编号: 427720
• 分子式: C24H23FN2O4
• 平均质量: 422.4488232
• 单一同位素质量: 422.16418545
• SMILES: c1(noc(c1)CC)C(=O)NCC1Oc2c(c3cc(C(=O)C)ccc3F)cc(cc2C1)C
• Canonical SMILES: CCc1onc(c1)C(=O)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C24H23FN2O4/c1-4-17-11-22(27-31-17)24(29)26-12-18-9-16-7-13(2)8-20(23(16)30-18)19-10-15(14(3)28)5-6-21(19)25/h5-8,10-11,18H,4,9,12H2,1-3H3,(H,26,29)
• InChIKey: IYVGCVBTRBTVAM-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}-5-ethyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-ethyl-1,2-oxazole-3-carboxamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-ethyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.38499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.124743
• LogD (pH = 7.4): 4.124739
• Log P: 4.124743
• 摩尔折射率: 115.1054 cm^3
• 极化性: 43.93984 Å^3
• 极化表面积: 81.43 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: 1
• Log P: 4.59
• LOG S: -7.12
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5