1-(2-methylpropyl)-2-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 497497
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CC(N2CCOCC2)C1
• Canonical SMILES: CC(Cn1c(CN2CC(C2)N2CCOCC2)nc2c1cccc2)C
• InChI: InChI=1S/C19H28N4O/c1-15(2)11-23-18-6-4-3-5-17(18)20-19(23)14-21-12-16(13-21)22-7-9-24-10-8-22/h3-6,15-16H,7-14H2,1-2H3
• InChIKey: VHRBMVQOUJZKKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-2-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-(2-methylpropyl)-2-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-1,3-benzodiazole
• Synonyms: 1-isobutyl-2-[(3-morpholin-4-ylazetidin-1-yl)methyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3372195
• LogD (pH = 7.4): 2.3750212
• Log P: 2.4304326
• Molar Refractivity: 96.2739 cm^3
• Polarizability: 38.977486 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.33
• LOG S: -2.58
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5