N-[3-({[1-(3-chlorophenyl)cyclopropyl]carbamoyl}amino)-2-methylphenyl]-2-methoxyacetamide

• ChemBase ID: 575918
• Molecular Formular: C20H22ClN3O3
• Molecular Mass: 387.85998
• Monoisotopic Mass: 387.13496926
• SMILES: C1(NC(=O)Nc2c(c(NC(=O)COC)ccc2)C)(CC1)c1cc(Cl)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)NC1(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H22ClN3O3/c1-13-16(22-18(25)12-27-2)7-4-8-17(13)23-19(26)24-20(9-10-20)14-5-3-6-15(21)11-14/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)(H2,23,24,26)
• InChIKey: OQIIPYWOILNCNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[1-(3-chlorophenyl)cyclopropyl]carbamoyl}amino)-2-methylphenyl]-2-methoxyacetamide
• IUPAC Traditional name: N-[3-({[1-(3-chlorophenyl)cyclopropyl]carbamoyl}amino)-2-methylphenyl]-2-methoxyacetamide
• Synonyms: N-{3-[({[1-(3-chlorophenyl)cyclopropyl]amino}carbonyl)amino]-2-methylphenyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.800051
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.395948
• LogD (pH = 7.4): 3.3959463
• Log P: 3.395948
• Molar Refractivity: 107.3702 cm^3
• Polarizability: 39.955677 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.4
• LOG S: -4.93
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6