N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase ID: 844704
• Molecular Formular: C23H20ClN5O3
• Molecular Mass: 449.8896
• Monoisotopic Mass: 449.12546721
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCC1Oc2c(cc(cc2Cl)c2cncnc2)C1
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C23H20ClN5O3/c24-18-9-14(16-10-25-13-26-11-16)7-15-8-17(32-22(15)18)12-27-21(30)5-6-29-20-4-2-1-3-19(20)28-23(29)31/h1-4,7,9-11,13,17H,5-6,8,12H2,(H,27,30)(H,28,31)
• InChIKey: HLWAHPQADSYRJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• Synonyms: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.899869
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3935788
• LogD (pH = 7.4): 2.3936014
• Log P: 2.393603
• Molar Refractivity: 120.7509 cm^3
• Polarizability: 46.615063 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.41
• LOG S: -5.75
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 6