methyl 3-[({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)carbamoyl]propanoate

• ChemBase编号: 679624
• 分子式: C21H20F3NO4
• 平均质量: 407.3830096
• 单一同位素质量: 407.13444279
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H20F3NO4/c1-28-19(27)10-9-18(26)25-12-14-11-13-5-4-7-16(20(13)29-14)15-6-2-3-8-17(15)21(22,23)24/h2-8,14H,9-12H2,1H3,(H,25,26)
• InChIKey: PIJZNXABGXABPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)carbamoyl]propanoate
• IUPAC传统名: methyl 3-[({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)carbamoyl]propanoate
• 别名: methyl 4-oxo-4-[({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amino]butanoate

理论计算性质

JChem

• Acid pKa: 14.081626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4329236
• LogD (pH = 7.4): 3.4329236
• Log P: 3.4329236
• 摩尔折射率: 99.6669 cm^3
• 极化性: 38.95075 Å^3
• 极化表面积: 64.63 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: 4
• 质子供体: 1
• Log P: 4.56
• LOG S: -6.04
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 6