{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine

• ChemBase ID: 839357
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN(C(c1nc(cs1)C)C)C
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C20H25N3O3S/c1-12-11-27-20(21-12)13(2)23(4)10-16-14(3)26-19(22-16)15-7-8-17(24-5)18(9-15)25-6/h7-9,11,13H,10H2,1-6H3
• InChIKey: RFOMUIJTYDCKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine
• IUPAC Traditional name: {[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine
• Synonyms: N-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2654512
• LogD (pH = 7.4): 2.9797447
• Log P: 3.0035617
• Molar Refractivity: 116.199 cm^3
• Polarizability: 41.40504 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.85
• LOG S: -2.82
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 5