N-[2-methoxy-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}amino)phenyl]acetamide

• ChemBase ID: 501812
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: C(=O)(N(Cc1nc(sc1)C)C)Nc1cc(NC(=O)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C)NC(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C16H20N4O3S/c1-10(21)17-14-7-12(5-6-15(14)23-4)19-16(22)20(3)8-13-9-24-11(2)18-13/h5-7,9H,8H2,1-4H3,(H,17,21)(H,19,22)
• InChIKey: QQOXFXKQWSDKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}amino)phenyl]acetamide
• IUPAC Traditional name: N-[2-methoxy-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}amino)phenyl]acetamide
• Synonyms: N-{2-methoxy-5-[({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}carbonyl)amino]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.410216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99162406
• LogD (pH = 7.4): 0.99258804
• Log P: 0.9926044
• Molar Refractivity: 94.4568 cm^3
• Polarizability: 34.777283 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -2.47
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5