(1R,2S,4R)-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 563826
• 分子式: C26H26FNO3
• 平均质量: 419.4879432
• 单一同位素质量: 419.18967192
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)[C@@H]1[C@H]2C=C[C@@H](C1)C2)c1cc(C(=O)C)ccc1F
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C26H26FNO3/c1-14-7-19-11-20(13-28-26(30)21-10-16-3-4-18(21)9-16)31-25(19)23(8-14)22-12-17(15(2)29)5-6-24(22)27/h3-8,12,16,18,20-21H,9-11,13H2,1-2H3,(H,28,30)/t16-,18+,20?,21+/m1/s1
• InChIKey: DJFXZRRXARAFKU-NJFFUOJRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R)-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2S,4R)-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2S*,4R*)-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.805865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.215413
• LogD (pH = 7.4): 4.215413
• Log P: 4.215413
• 摩尔折射率: 118.704 cm^3
• 极化性: 46.13732 Å^3
• 极化表面积: 55.4 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: 3
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.97
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5