methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-[(2,2-dimethylpropanamido)methyl]benzoate

• ChemBase ID: 659026
• Molecular Formular: C24H27ClN2O4
• Molecular Mass: 442.93518
• Monoisotopic Mass: 442.16593503
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)C(C)(C)C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)C(C)(C)C)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H27ClN2O4/c1-23(2,3)21(29)26-14-15-11-16(20(28)31-4)13-19(12-15)27-22(30)24(9-10-24)17-5-7-18(25)8-6-17/h5-8,11-13H,9-10,14H2,1-4H3,(H,26,29)(H,27,30)
• InChIKey: PLGBXAVCHGKXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-[(2,2-dimethylpropanamido)methyl]benzoate
• IUPAC Traditional name: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-[(2,2-dimethylpropanamido)methyl]benzoate
• Synonyms: methyl 3-({[1-(4-chlorophenyl)cyclopropyl]carbonyl}amino)-5-{[(2,2-dimethylpropanoyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.202518
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.0322437
• LogD (pH = 7.4): 5.0322433
• Log P: 5.0322437
• Molar Refractivity: 121.3659 cm^3
• Polarizability: 46.30748 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.23
• LOG S: -6.98
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7