methyl 3-({[1-(4-chlorophenyl)cyclobutyl]formamido}methyl)-5-(furan-2-amido)benzoate

• ChemBase编号: 839055
• 分子式: C25H23ClN2O5
• 平均质量: 466.91352
• 单一同位素质量: 466.12954953
• SMILES: C(=O)(c1occc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2(CCC2)c2ccc(cc2)Cl)cc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C25H23ClN2O5/c1-32-23(30)17-12-16(13-20(14-17)28-22(29)21-4-2-11-33-21)15-27-24(31)25(9-3-10-25)18-5-7-19(26)8-6-18/h2,4-8,11-14H,3,9-10,15H2,1H3,(H,27,31)(H,28,29)
• InChIKey: HXKGEKGAUAMALX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[1-(4-chlorophenyl)cyclobutyl]formamido}methyl)-5-(furan-2-amido)benzoate
• IUPAC传统名: methyl 3-({[1-(4-chlorophenyl)cyclobutyl]formamido}methyl)-5-(furan-2-amido)benzoate
• 别名: methyl 3-[({[1-(4-chlorophenyl)cyclobutyl]carbonyl}amino)methyl]-5-(2-furoylamino)benzoate

理论计算性质

JChem

• Acid pKa: 10.447374
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5916924
• LogD (pH = 7.4): 4.591327
• Log P: 4.591697
• 摩尔折射率: 125.3259 cm^3
• 极化性: 47.254345 Å^3
• 极化表面积: 97.64 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: 3.99
• LOG S: -6.79
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 7