N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase ID: 689875
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: c1(nc(sc1)NC)C(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: CNc1scc(n1)C(=O)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C14H15N3O2S/c1-15-14-17-11(8-20-14)13(18)16-10-6-9-4-2-3-5-12(9)19-7-10/h2-5,8,10H,6-7H2,1H3,(H,15,17)(H,16,18)
• InChIKey: FCCVHUGUADMHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-(methylamino)-1,3-thiazole-4-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-yl)-2-(methylamino)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.768958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9929307
• LogD (pH = 7.4): 1.9929385
• Log P: 1.9929386
• Molar Refractivity: 78.0686 cm^3
• Polarizability: 29.031303 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.2
• LOG S: -2.33
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3