N-(2,3-dihydro-1-benzofuran-3-yl)-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase ID: 777421
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NC1c2c(OC1)cccc2
• Canonical SMILES: O=C(NC1COc2c1cccc2)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H17N3O3/c22-17(19-14-11-24-16-8-4-1-5-12(14)16)9-10-21-15-7-3-2-6-13(15)20-18(21)23/h1-8,14H,9-11H2,(H,19,22)(H,20,23)
• InChIKey: LSELLVDLIQEDJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1-benzofuran-3-yl)-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1-benzofuran-3-yl)-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• Synonyms: N-(2,3-dihydro-1-benzofuran-3-yl)-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.602068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7771822
• LogD (pH = 7.4): 1.7771797
• Log P: 1.7771822
• Molar Refractivity: 89.3906 cm^3
• Polarizability: 33.725857 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.6
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 4