N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 683839
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: n1c(scc1CC)CNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCc1csc(n1)CNC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C17H20N2O3S/c1-3-13-10-23-15(19-13)8-18-17(20)12-7-11-5-4-6-14(21-2)16(11)22-9-12/h4-6,10,12H,3,7-9H2,1-2H3,(H,18,20)
• InChIKey: JERVUIWOURCGKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-8-methoxy-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.225959
• LogD (pH = 7.4): 2.2260818
• Log P: 2.2260842
• Molar Refractivity: 88.0662 cm^3
• Polarizability: 34.20728 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -3.99
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5