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

• ChemBase ID: 606090
• Molecular Formular: C22H22N2O3S
• Molecular Mass: 394.48668
• Monoisotopic Mass: 394.13511357
• SMILES: n1c(csc1CCNC(=O)C1Cc2c(OC1)c(OC)ccc2)c1ccccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H22N2O3S/c1-26-19-9-5-8-16-12-17(13-27-21(16)19)22(25)23-11-10-20-24-18(14-28-20)15-6-3-2-4-7-15/h2-9,14,17H,10-13H2,1H3,(H,23,25)
• InChIKey: NGMGZDGIIRMTBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.238622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6642306
• LogD (pH = 7.4): 3.664266
• Log P: 3.6642666
• Molar Refractivity: 108.3114 cm^3
• Polarizability: 43.36461 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.7
• LOG S: -5.24
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6