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

• ChemBase ID: 785325
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)Cc1nc2c(n1CC(C)C)cccc2
• InChI: InChI=1S/C17H26N4O/c1-13(2)10-21-16-6-4-3-5-15(16)19-17(21)12-20-7-8-22-14(9-18)11-20/h3-6,13-14H,7-12,18H2,1-2H3
• InChIKey: DQMQBAGWBCPGSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}morpholin-2-yl)methanamine
• IUPAC Traditional name: (4-{[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl}morpholin-2-yl)methanamine
• Synonyms: ({4-[(1-isobutyl-1H-benzimidazol-2-yl)methyl]morpholin-2-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3376467
• LogD (pH = 7.4): -0.2208597
• Log P: 1.7863293
• Molar Refractivity: 88.1736 cm^3
• Polarizability: 36.023544 Å^3
• Polar Surface Area: 56.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -2.25
• Polar Surface Area: 56.31 Å^2
• Rotatable Bonds: 5