(1,3-benzothiazol-2-ylmethyl)({[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase ID: 865866
• Molecular Formular: C23H25N3O2S
• Molecular Mass: 407.5285
• Monoisotopic Mass: 407.16674806
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c(s1)cccc2)C)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1oc(c(n1)CN(Cc1nc2c(s1)cccc2)C)C
• InChI: InChI=1S/C23H25N3O2S/c1-14-11-20(27-5)15(2)10-17(14)23-25-19(16(3)28-23)12-26(4)13-22-24-18-8-6-7-9-21(18)29-22/h6-11H,12-13H2,1-5H3
• InChIKey: IONUJSMSGDOTIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1946335
• LogD (pH = 7.4): 4.943065
• Log P: 4.9693747
• Molar Refractivity: 126.5951 cm^3
• Polarizability: 46.34323 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.62
• LOG S: -4.8
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5