3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}propanamide

• ChemBase ID: 634719
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCCCn1c(ncc1)C(C)C
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C19H25N5O2/c1-14(2)18-21-10-13-23(18)11-5-9-20-17(25)8-12-24-16-7-4-3-6-15(16)22-19(24)26/h3-4,6-7,10,13-14H,5,8-9,11-12H2,1-2H3,(H,20,25)(H,22,26)
• InChIKey: ASPRUSFBSLVQOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}propanamide
• IUPAC Traditional name: N-[3-(2-isopropylimidazol-1-yl)propyl]-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• Synonyms: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.912337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6841376
• LogD (pH = 7.4): 1.4974396
• Log P: 1.6556118
• Molar Refractivity: 101.0616 cm^3
• Polarizability: 37.882767 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 2
• Log P: 0.95
• LOG S: -2.6