2-[(3-methoxyphenyl)amino]-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]butanamide

• ChemBase ID: 317477
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: CCC(C(=O)NCc1ccc2c(c1)[nH]c(=O)[nH]2)Nc1cccc(c1)OC
• InChI: InChI=1S/C19H22N4O3/c1-3-15(21-13-5-4-6-14(10-13)26-2)18(24)20-11-12-7-8-16-17(9-12)23-19(25)22-16/h4-10,15,21H,3,11H2,1-2H3,(H,20,24)(H2,22,23,25)
• InChIKey: QAYABEDJIDKZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)amino]-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]butanamide
• IUPAC Traditional name: 2-[(3-methoxyphenyl)amino]-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]butanamide
• Synonyms: 2-[(3-methoxyphenyl)amino]-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.702732
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.1708395
• LogD (pH = 7.4): 2.1709888
• Log P: 2.1709926
• Molar Refractivity: 103.0858 cm^3
• Polarizability: 37.436157 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.34
• LOG S: -3.79
• Polar Surface Area: 99.01 Å^2
• Rotatable Bonds: 7