N-(5-{[(2-acetamidoethyl)carbamoyl]amino}-2-methoxyphenyl)propanamide

• ChemBase ID: 545358
• Molecular Formular: C15H22N4O4
• Molecular Mass: 322.35958
• Monoisotopic Mass: 322.1641052
• SMILES: c1(NC(=O)CC)cc(NC(=O)NCCNC(=O)C)ccc1OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)NCCNC(=O)C
• InChI: InChI=1S/C15H22N4O4/c1-4-14(21)19-12-9-11(5-6-13(12)23-3)18-15(22)17-8-7-16-10(2)20/h5-6,9H,4,7-8H2,1-3H3,(H,16,20)(H,19,21)(H2,17,18,22)
• InChIKey: AOLSPRUCQZWZQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{[(2-acetamidoethyl)carbamoyl]amino}-2-methoxyphenyl)propanamide
• IUPAC Traditional name: N-(5-{[(2-acetamidoethyl)carbamoyl]amino}-2-methoxyphenyl)propanamide
• Synonyms: N-{5-[({[2-(acetylamino)ethyl]amino}carbonyl)amino]-2-methoxyphenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.317942
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.09647564
• LogD (pH = 7.4): -0.096480526
• Log P: -0.09647554
• Molar Refractivity: 87.8411 cm^3
• Polarizability: 32.38666 Å^3
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.28
• LOG S: -2.62
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 7