2-methyl-4-[2-(3-phenylpropyl)morpholine-4-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 324954
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(C(=O)N2CC(OCC2)CCCc2ccccc2)c2nc([nH]c2ccc1)C
• Canonical SMILES: O=C(c1cccc2c1nc([nH]2)C)N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-16-23-20-12-6-11-19(21(20)24-16)22(26)25-13-14-27-18(15-25)10-5-9-17-7-3-2-4-8-17/h2-4,6-8,11-12,18H,5,9-10,13-15H2,1H3,(H,23,24)
• InChIKey: YZVMIECGZGFGAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[2-(3-phenylpropyl)morpholine-4-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-4-[2-(3-phenylpropyl)morpholine-4-carbonyl]-1H-1,3-benzodiazole
• Synonyms: 2-methyl-4-{[2-(3-phenylpropyl)-4-morpholinyl]carbonyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.505971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2299452
• LogD (pH = 7.4): 3.4209313
• Log P: 3.4240994
• Molar Refractivity: 105.5953 cm^3
• Polarizability: 41.630707 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.77
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5