(2,1,3-benzoxadiazol-5-ylmethyl)({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine

• ChemBase ID: 319338
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c12c(non1)ccc(c2)CNCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNCc1ccc2c(c1)non2
• InChI: InChI=1S/C20H18N4O3/c1-25-18-6-2-3-7-19(18)26-20-15(5-4-10-22-20)13-21-12-14-8-9-16-17(11-14)24-27-23-16/h2-11,21H,12-13H2,1H3
• InChIKey: JBZCNJGVXQXFFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-5-ylmethyl)({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-5-ylmethyl)({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine
• Synonyms: (2,1,3-benzoxadiazol-5-ylmethyl){[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.77454036
• LogD (pH = 7.4): 2.5069613
• Log P: 3.3254914
• Molar Refractivity: 100.856 cm^3
• Polarizability: 39.7183 Å^3
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.45
• LOG S: -3.4
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 6