3-{benzyl[(4-methoxy-3,5-dimethylphenyl)carbamoyl]amino}propanamide

• ChemBase ID: 367074
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(N(CCC(=O)N)Cc1ccccc1)Nc1cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)NC(=O)N(Cc1ccccc1)CCC(=O)N
• InChI: InChI=1S/C20H25N3O3/c1-14-11-17(12-15(2)19(14)26-3)22-20(25)23(10-9-18(21)24)13-16-7-5-4-6-8-16/h4-8,11-12H,9-10,13H2,1-3H3,(H2,21,24)(H,22,25)
• InChIKey: GUPKPOMVPKISBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{benzyl[(4-methoxy-3,5-dimethylphenyl)carbamoyl]amino}propanamide
• IUPAC Traditional name: 3-{benzyl[(4-methoxy-3,5-dimethylphenyl)carbamoyl]amino}propanamide
• Synonyms: N~3~-benzyl-N~3~-{[(4-methoxy-3,5-dimethylphenyl)amino]carbonyl}-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.022861
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8264608
• LogD (pH = 7.4): 2.8264608
• Log P: 2.8264608
• Molar Refractivity: 103.1555 cm^3
• Polarizability: 38.71617 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.49
• LOG S: -3.92
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7