N-{2-methoxy-4-[3-(2-oxoazepan-1-yl)propanamido]phenyl}-2,2-dimethylpropanamide

• ChemBase ID: 760775
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: C(=O)(Nc1c(cc(NC(=O)CCN2C(=O)CCCCC2)cc1)OC)C(C)(C)C
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C21H31N3O4/c1-21(2,3)20(27)23-16-10-9-15(14-17(16)28-4)22-18(25)11-13-24-12-7-5-6-8-19(24)26/h9-10,14H,5-8,11-13H2,1-4H3,(H,22,25)(H,23,27)
• InChIKey: MBFMEYGHJRDONU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methoxy-4-[3-(2-oxoazepan-1-yl)propanamido]phenyl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{2-methoxy-4-[3-(2-oxoazepan-1-yl)propanamido]phenyl}-2,2-dimethylpropanamide
• Synonyms: N-(2-methoxy-4-{[3-(2-oxoazepan-1-yl)propanoyl]amino}phenyl)-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.359252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5620775
• LogD (pH = 7.4): 2.562073
• Log P: 2.5620775
• Molar Refractivity: 110.4465 cm^3
• Polarizability: 41.52041 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -3.73
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7