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

• ChemBase ID: 832075
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: n1c(scc1C)CCCNC(=O)Nc1cc(NC(=O)COC)ccc1C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NCCCc1scc(n1)C)C
• InChI: InChI=1S/C18H24N4O3S/c1-12-6-7-14(21-16(23)10-25-3)9-15(12)22-18(24)19-8-4-5-17-20-13(2)11-26-17/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,21,23)(H2,19,22,24)
• InChIKey: HFWSISPWXVQLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.69
• LOG S: -4.24
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 3

JChem

• Molar Refractivity: 104.0459 cm^3
• Polarizability: 38.381462 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.909933
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7912661
• LogD (pH = 7.4): 1.7915683
• Log P: 1.7915734