(2,1,3-benzoxadiazol-5-ylmethyl)({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})methylamine

• ChemBase ID: 462595
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c12c(non1)ccc(c2)CN(Cc1n(ccn1)CCOC)C
• Canonical SMILES: COCCn1ccnc1CN(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C15H19N5O2/c1-19(11-15-16-5-6-20(15)7-8-21-2)10-12-3-4-13-14(9-12)18-22-17-13/h3-6,9H,7-8,10-11H2,1-2H3
• InChIKey: HCXZPELNIDEXIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-5-ylmethyl)({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})methylamine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-5-ylmethyl)({[1-(2-methoxyethyl)imidazol-2-yl]methyl})methylamine
• Synonyms: (2,1,3-benzoxadiazol-5-ylmethyl){[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.046423603
• LogD (pH = 7.4): 1.0512661
• Log P: 1.1205354
• Molar Refractivity: 83.5121 cm^3
• Polarizability: 32.560673 Å^3
• Polar Surface Area: 69.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.42
• LOG S: -1.6
• Polar Surface Area: 69.21 Å^2
• Rotatable Bonds: 7