methyl 4-({[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)benzoate

• ChemBase编号: 588400
• 分子式: C24H20FNO5S
• 平均质量: 453.4827032
• 单一同位素质量: 453.10462197
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)c2ccc(C(=O)OC)cc2)sc(cc1)C(=O)C
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C24H20FNO5S/c1-13(27)20-7-8-21(32-20)19-11-17(25)9-16-10-18(31-22(16)19)12-26-23(28)14-3-5-15(6-4-14)24(29)30-2/h3-9,11,18H,10,12H2,1-2H3,(H,26,28)
• InChIKey: ABTYIUQWBDEOGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)benzoate
• IUPAC传统名: methyl 4-({[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)benzoate
• 别名: methyl 4-[({[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}amino)carbonyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.089491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0519066
• LogD (pH = 7.4): 4.0519066
• Log P: 4.0519066
• 摩尔折射率: 118.0198 cm^3
• 极化性: 45.702934 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.85
• LOG S: -7.32
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 6