methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-[(furan-3-ylformamido)methyl]benzoate

• ChemBase编号: 396426
• 分子式: C24H21ClN2O5
• 平均质量: 452.88694
• 单一同位素质量: 452.11389946
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)c2cocc2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1ccoc1)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H21ClN2O5/c1-31-22(29)17-10-15(13-26-21(28)16-6-9-32-14-16)11-20(12-17)27-23(30)24(7-8-24)18-2-4-19(25)5-3-18/h2-6,9-12,14H,7-8,13H2,1H3,(H,26,28)(H,27,30)
• InChIKey: BGEOBGHDTOTMQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-[(furan-3-ylformamido)methyl]benzoate
• IUPAC传统名: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-[(furan-3-ylformamido)methyl]benzoate
• 别名: methyl 3-({[1-(4-chlorophenyl)cyclopropyl]carbonyl}amino)-5-[(3-furoylamino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 13.138731
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.227127
• LogD (pH = 7.4): 4.2271266
• Log P: 4.2271276
• 摩尔折射率: 120.8474 cm^3
• 极化性: 45.230427 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: 4.05
• LOG S: -7.14
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 7