5-(2,3-dihydro-1H-isoindole-2-carbonyl)-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 342441
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1Cc3c(C1)cccc3)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H22N4O2/c1-23-19-7-6-15(12-18(19)22-21(23)24-8-10-27-11-9-24)20(26)25-13-16-4-2-3-5-17(16)14-25/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: ZKSMPKFXDTYLBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1H-isoindole-2-carbonyl)-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-(1,3-dihydroisoindole-2-carbonyl)-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole
• Synonyms: 5-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-1-methyl-2-(4-morpholinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6801834
• LogD (pH = 7.4): 2.828372
• Log P: 2.8306663
• Molar Refractivity: 104.8806 cm^3
• Polarizability: 40.243114 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.26
• LOG S: -2.92
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2