methyl 3-[(2,3-dihydro-1-benzofuran-2-ylformamido)methyl]-5-[3-(trifluoromethyl)benzamido]benzoate

• ChemBase编号: 649213
• 分子式: C26H21F3N2O5
• 平均质量: 498.4505496
• 单一同位素质量: 498.14025644
• SMILES: C(c1cc(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)C2Oc3c(C2)cccc3)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2Cc3c(O2)cccc3)cc(c1)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H21F3N2O5/c1-35-25(34)18-9-15(14-30-24(33)22-13-16-5-2-3-8-21(16)36-22)10-20(12-18)31-23(32)17-6-4-7-19(11-17)26(27,28)29/h2-12,22H,13-14H2,1H3,(H,30,33)(H,31,32)
• InChIKey: LIMKLAQVJXZHPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2,3-dihydro-1-benzofuran-2-ylformamido)methyl]-5-[3-(trifluoromethyl)benzamido]benzoate
• IUPAC传统名: methyl 3-[(2,3-dihydro-1-benzofuran-2-ylformamido)methyl]-5-[3-(trifluoromethyl)benzamido]benzoate
• 别名: methyl 3-{[(2,3-dihydro-1-benzofuran-2-ylcarbonyl)amino]methyl}-5-{[3-(trifluoromethyl)benzoyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.27813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.6598196
• LogD (pH = 7.4): 4.659814
• Log P: 4.6598196
• 摩尔折射率: 126.5247 cm^3
• 极化性: 46.573223 Å^3
• 极化表面积: 93.73 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: 2
• Log P: 4.52
• LOG S: -7.25
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6