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

• ChemBase ID: 317714
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: c1(nc(c(o1)C)CN(C(c1nc(sc1C)C)C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN(C(c1nc(sc1C)C)C)C)C)OC
• InChI: InChI=1S/C21H27N3O3S/c1-12(20-14(3)28-15(4)22-20)24(5)11-18-13(2)27-21(23-18)17-10-16(25-6)8-9-19(17)26-7/h8-10,12H,11H2,1-7H3
• InChIKey: QSUNNGSEVONLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.90329
• LogD (pH = 7.4): 3.6250718
• Log P: 3.6494224
• Molar Refractivity: 121.2553 cm^3
• Polarizability: 43.168903 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: 3.09
• LOG S: -3.46
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 5