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

• ChemBase ID: 389895
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: n1c2c(oc1CNCc1c(OCC(=C)C)c(OC)ccc1)ccc(c2)OC
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CNCc1nc2c(o1)ccc(c2)OC
• InChI: InChI=1S/C21H24N2O4/c1-14(2)13-26-21-15(6-5-7-19(21)25-4)11-22-12-20-23-17-10-16(24-3)8-9-18(17)27-20/h5-10,22H,1,11-13H2,2-4H3
• InChIKey: OYGOYPMDQVGWCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 102.745 cm^3
• Polarizability: 41.463146 Å^3
• Polar Surface Area: 65.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0170174
• LogD (pH = 7.4): 3.1089442
• Log P: 3.1774511

供应商提供(Chembridge)

• Polar Surface Area: 65.75 Å^2
• Rotatable Bonds: 9
• H Acceptors: 6
• H Donor: 1
• Log P: 3.07
• LOG S: -3.5