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

• ChemBase ID: 759950
• Molecular Formular: C25H29ClN2O4
• Molecular Mass: 456.96176
• Monoisotopic Mass: 456.1815851
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)C(CC)CC)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: CCC(C(=O)NCc1cc(cc(c1)C(=O)OC)NC(=O)C1(CC1)c1ccc(cc1)Cl)CC
• InChI: InChI=1S/C25H29ClN2O4/c1-4-17(5-2)22(29)27-15-16-12-18(23(30)32-3)14-21(13-16)28-24(31)25(10-11-25)19-6-8-20(26)9-7-19/h6-9,12-14,17H,4-5,10-11,15H2,1-3H3,(H,27,29)(H,28,31)
• InChIKey: VEABUOHVEPNRRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.203767
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.365367
• LogD (pH = 7.4): 5.365366
• Log P: 5.365367
• Molar Refractivity: 126.0669 cm^3
• Polarizability: 48.14469 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.89
• LOG S: -7.36
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7