methyl 3-({[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate

• ChemBase编号: 351847
• 分子式: C23H24FNO5
• 平均质量: 413.4387632
• 单一同位素质量: 413.16385109
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)CCC(=O)OC)c1cc(C(=O)C)ccc1F
• Canonical SMILES: COC(=O)CCC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C23H24FNO5/c1-13-8-16-10-17(12-25-21(27)6-7-22(28)29-3)30-23(16)19(9-13)18-11-15(14(2)26)4-5-20(18)24/h4-5,8-9,11,17H,6-7,10,12H2,1-3H3,(H,25,27)
• InChIKey: OXBLHAAZUYKHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate
• IUPAC传统名: methyl 3-({[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate
• 别名: methyl 4-({[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}amino)-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 14.699319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7688458
• LogD (pH = 7.4): 2.7688458
• Log P: 2.768846
• 摩尔折射率: 109.3536 cm^3
• 极化性: 43.097538 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.92
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 7