({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine

• ChemBase ID: 662963
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: n1c(onc1CNCc1c(OCC(=C)C)c(OC)ccc1)C1OCCC1
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CNCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H25N3O4/c1-13(2)12-25-18-14(6-4-7-15(18)23-3)10-20-11-17-21-19(26-22-17)16-8-5-9-24-16/h4,6-7,16,20H,1,5,8-12H2,2-3H3
• InChIKey: PBCDKIXNYOGIGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine
• IUPAC Traditional name: ({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})amine
• Synonyms: 1-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1501245
• LogD (pH = 7.4): 2.605091
• Log P: 2.6154706
• Molar Refractivity: 98.5969 cm^3
• Polarizability: 37.900513 Å^3
• Polar Surface Area: 78.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.79
• LOG S: -1.49
• Polar Surface Area: 78.64 Å^2
• Rotatable Bonds: 9