2-(4-methoxy-3,5-dimethylphenyl)-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid

• ChemBase ID: 548831
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: c1(C(C(=O)O)N(CCc2c(ncs2)C)C)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(N(CCc1scnc1C)C)C(=O)O
• InChI: InChI=1S/C18H24N2O3S/c1-11-8-14(9-12(2)17(11)23-5)16(18(21)22)20(4)7-6-15-13(3)19-10-24-15/h8-10,16H,6-7H2,1-5H3,(H,21,22)
• InChIKey: CDJGTFRPWCSKSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-3,5-dimethylphenyl)-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid
• IUPAC Traditional name: (4-methoxy-3,5-dimethylphenyl)({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino})acetic acid
• Synonyms: (4-methoxy-3,5-dimethylphenyl){methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Log P: 0.6800236
• Molar Refractivity: 96.0382 cm^3
• Polarizability: 36.67916 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 1.3548894
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6795178
• LogD (pH = 7.4): 0.67827797

供应商提供(Chembridge)

• Log P: 1.23
• LOG S: -4.87
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1