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

• ChemBase ID: 719389
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: c1(NC(=O)COC)cc(NC(=O)NCCc2ncsc2)ccc1OC
• Canonical SMILES: COCC(=O)Nc1cc(ccc1OC)NC(=O)NCCc1cscn1
• InChI: InChI=1S/C16H20N4O4S/c1-23-8-15(21)20-13-7-11(3-4-14(13)24-2)19-16(22)17-6-5-12-9-25-10-18-12/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,20,21)(H2,17,19,22)
• InChIKey: OBCBCKLILAMHRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5156975
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.70846546
• LogD (pH = 7.4): 0.70871955
• Log P: 0.7087548
• Molar Refractivity: 96.2722 cm^3
• Polarizability: 35.591038 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.4
• LOG S: -2.2
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 8