2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)formamido]-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 556665
• Molecular Formular: C16H17N3O4S
• Molecular Mass: 347.38888
• Monoisotopic Mass: 347.09397704
• SMILES: c1(NC(=O)CNC(=O)C2Cc3c(OC2)c(OC)ccc3)nccs1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCC(=O)Nc1nccs1
• InChI: InChI=1S/C16H17N3O4S/c1-22-12-4-2-3-10-7-11(9-23-14(10)12)15(21)18-8-13(20)19-16-17-5-6-24-16/h2-6,11H,7-9H2,1H3,(H,18,21)(H,17,19,20)
• InChIKey: GJLQDFXBTFTVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)formamido]-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)formamido]-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 8-methoxy-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.596043
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1930696
• LogD (pH = 7.4): 1.1928118
• Log P: 1.1930739
• Molar Refractivity: 88.7434 cm^3
• Polarizability: 33.73098 Å^3
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.73
• LOG S: -3.21
• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 5