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

• ChemBase ID: 379156
• Molecular Formular: C23H25ClN2O4
• Molecular Mass: 428.9086
• Monoisotopic Mass: 428.15028497
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)C(C)C)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)C(C)C)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H25ClN2O4/c1-14(2)20(27)25-13-15-10-16(21(28)30-3)12-19(11-15)26-22(29)23(8-9-23)17-4-6-18(24)7-5-17/h4-7,10-12,14H,8-9,13H2,1-3H3,(H,25,27)(H,26,29)
• InChIKey: YALZMIVTVXYNRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.202469
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4762297
• LogD (pH = 7.4): 4.4762287
• Log P: 4.4762297
• Molar Refractivity: 116.8649 cm^3
• Polarizability: 44.470963 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.84
• LOG S: -6.67
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6