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

• ChemBase ID: 649354
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: n1c(csc1CC)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: CCc1scc(n1)CNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C16H18N2O2S/c1-2-15-18-13(10-21-15)8-17-16(19)12-7-11-5-3-4-6-14(11)20-9-12/h3-6,10,12H,2,7-9H2,1H3,(H,17,19)
• InChIKey: FFZOFLQRPCGZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.716227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3829825
• LogD (pH = 7.4): 2.3837457
• Log P: 2.3837554
• Molar Refractivity: 81.603 cm^3
• Polarizability: 31.67001 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.23
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4