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

• ChemBase ID: 852237
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: c1(CN(C(c2nccs2)C)C)cc(c2c(ccc(c2)OC)OC)ccc1O
• Canonical SMILES: COc1ccc(cc1c1ccc(c(c1)CN(C(c1nccs1)C)C)O)OC
• InChI: InChI=1S/C21H24N2O3S/c1-14(21-22-9-10-27-21)23(2)13-16-11-15(5-7-19(16)24)18-12-17(25-3)6-8-20(18)26-4/h5-12,14,24H,13H2,1-4H3
• InChIKey: ZMMLXWVOFLDYEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethoxyphenyl)-2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)phenol
• IUPAC Traditional name: 4-(2,5-dimethoxyphenyl)-2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)phenol
• Synonyms: 2',5'-dimethoxy-3-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-4-biphenylol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.54329
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9621656
• LogD (pH = 7.4): 3.540027
• Log P: 3.671696
• Molar Refractivity: 108.2861 cm^3
• Polarizability: 43.171318 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.69
• LOG S: -3.57
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 5