methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-[(furan-2-ylformamido)methyl]benzoate

• ChemBase编号: 678131
• 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)c2occc2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1ccco1)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H21ClN2O5/c1-31-22(29)16-11-15(14-26-21(28)20-3-2-10-32-20)12-19(13-16)27-23(30)24(8-9-24)17-4-6-18(25)7-5-17/h2-7,10-13H,8-9,14H2,1H3,(H,26,28)(H,27,30)
• InChIKey: SHDXENYKNTXSEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.136689
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1471286
• LogD (pH = 7.4): 4.1471276
• Log P: 4.1471286
• 摩尔折射率: 120.7249 cm^3
• 极化性: 45.233788 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: -7.29
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 7