N-[4-(3-acetamidopropanamido)-2-methoxyphenyl]-3-methylbutanamide

• ChemBase ID: 510671
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: C(=O)(Nc1c(cc(NC(=O)CCNC(=O)C)cc1)OC)CC(C)C
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)CCNC(=O)C
• InChI: InChI=1S/C17H25N3O4/c1-11(2)9-17(23)20-14-6-5-13(10-15(14)24-4)19-16(22)7-8-18-12(3)21/h5-6,10-11H,7-9H2,1-4H3,(H,18,21)(H,19,22)(H,20,23)
• InChIKey: QKXIMAKRYDSPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-acetamidopropanamido)-2-methoxyphenyl]-3-methylbutanamide
• IUPAC Traditional name: N-[4-(3-acetamidopropanamido)-2-methoxyphenyl]-3-methylbutanamide
• Synonyms: N-(4-{[3-(acetylamino)propanoyl]amino}-2-methoxyphenyl)-3-methylbutanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 3
• Log P: 0.49
• LOG S: -2.07
• Polar Surface Area: 96.53 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.540069
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8548483
• LogD (pH = 7.4): 0.8548454
• Log P: 0.8548484
• Molar Refractivity: 93.5266 cm^3
• Polarizability: 34.89832 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 8