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

• ChemBase ID: 698264
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(nc(c(o1)C)CN1CC(CC1)N)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(c(o1)C)CN1CCC(C1)N
• InChI: InChI=1S/C18H25N3O2/c1-11-8-17(22-4)12(2)7-15(11)18-20-16(13(3)23-18)10-21-6-5-14(19)9-21/h7-8,14H,5-6,9-10,19H2,1-4H3
• InChIKey: VSNIKOGJHSHJKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1482222
• LogD (pH = 7.4): 0.03438071
• Log P: 2.182727
• Molar Refractivity: 102.1012 cm^3
• Polarizability: 35.924316 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.71
• LOG S: -2.81
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 4