N-(2-methylphenyl)-3-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)formamido]propanamide

• ChemBase ID: 453277
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)NCCC(=O)Nc1c(C)cccc1)c2
• Canonical SMILES: O=C(Nc1ccccc1C)CCNC(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C18H18N4O3/c1-11-4-2-3-5-13(11)20-16(23)8-9-19-17(24)12-6-7-14-15(10-12)22-18(25)21-14/h2-7,10H,8-9H2,1H3,(H,19,24)(H,20,23)(H2,21,22,25)
• InChIKey: FCGDZJBBUZTNBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)-3-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)formamido]propanamide
• IUPAC Traditional name: N-(2-methylphenyl)-3-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)formamido]propanamide
• Synonyms: N-{3-[(2-methylphenyl)amino]-3-oxopropyl}-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.502806
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.8824449
• LogD (pH = 7.4): 1.8824418
• Log P: 1.882445
• Molar Refractivity: 98.0724 cm^3
• Polarizability: 34.700565 Å^3
• Polar Surface Area: 99.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.59
• LOG S: -3.02
• Polar Surface Area: 106.85 Å^2
• Rotatable Bonds: 5