[1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase ID: 649329
• Molecular Formular: C21H25N3O4S
• Molecular Mass: 415.5059
• Monoisotopic Mass: 415.1565773
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc(oc1C)c1cc2c(c(c1)OC)OCO2)C)C
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C21H25N3O4S/c1-11(19-13(3)29-14(4)22-19)24(5)9-16-12(2)28-21(23-16)15-7-17(25-6)20-18(8-15)26-10-27-20/h7-8,11H,9-10H2,1-6H3
• InChIKey: DRKFCQYVCYENGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC Traditional name: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• Synonyms: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6725152
• LogD (pH = 7.4): 3.4051895
• Log P: 3.4303272
• Molar Refractivity: 120.559 cm^3
• Polarizability: 43.136265 Å^3
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.24
• LOG S: -2.98
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 5