N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide

• ChemBase ID: 466873
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: n1c(scc1CC)CNC(=O)c1cc2c(OCCC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C16H18N2O2S/c1-2-13-10-21-15(18-13)9-17-16(19)12-5-6-14-11(8-12)4-3-7-20-14/h5-6,8,10H,2-4,7,9H2,1H3,(H,17,19)
• InChIKey: BIBISQJUBUWZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]chromane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.820911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6625612
• LogD (pH = 7.4): 2.662685
• Log P: 2.6626863
• Molar Refractivity: 82.7733 cm^3
• Polarizability: 31.381783 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: 2.95
• LOG S: -3.92
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4