N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 566673
• Molecular Formular: C18H16N4O2S
• Molecular Mass: 352.41024
• Monoisotopic Mass: 352.09939677
• SMILES: c1(nc(cs1)CNC(=O)C1Cc2c(OC1)cccc2)c1nccnc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C18H16N4O2S/c23-17(13-7-12-3-1-2-4-16(12)24-10-13)21-8-14-11-25-18(22-14)15-9-19-5-6-20-15/h1-6,9,11,13H,7-8,10H2,(H,21,23)
• InChIKey: UWTNGSXKCBHWTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.432542
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.53543
• LogD (pH = 7.4): 1.5354303
• Log P: 1.5354307
• Molar Refractivity: 102.9512 cm^3
• Polarizability: 36.574783 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -3.55
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 4