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

• ChemBase编号: 354287
• 分子式: C26H30FNO4
• 平均质量: 439.5191032
• 单一同位素质量: 439.21588667
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)C1CC(OCC1)(C)C)c1cc(C(=O)C)ccc1F
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C26H30FNO4/c1-15-9-19-11-20(14-28-25(30)18-7-8-31-26(3,4)13-18)32-24(19)22(10-15)21-12-17(16(2)29)5-6-23(21)27/h5-6,9-10,12,18,20H,7-8,11,13-14H2,1-4H3,(H,28,30)
• InChIKey: BIRANHJNQJYROS-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-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.84628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9162462
• LogD (pH = 7.4): 3.9162467
• Log P: 3.9162467
• 摩尔折射率: 121.4989 cm^3
• 极化性: 47.800957 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.37
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5