2-(4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethan-1-amine

• ChemBase ID: 468651
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: c1(nc(c(o1)C)CN1CC(OCC1)CCN)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: NCCC1OCCN(C1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C20H29N3O3/c1-13-14(2)19(24-4)6-5-17(13)20-22-18(15(3)26-20)12-23-9-10-25-16(11-23)7-8-21/h5-6,16H,7-12,21H2,1-4H3
• InChIKey: UFRWPXOSTUHUKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethanamine
• Synonyms: 2-(4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Polarizability: 40.296154 Å^3
• Polar Surface Area: 73.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.777154
• LogD (pH = 7.4): -0.45356405
• Log P: 2.1357515
• Molar Refractivity: 113.1447 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 73.75 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 2.4
• LOG S: -2.86