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

• ChemBase ID: 404529
• Molecular Formular: C21H22N2O2S
• Molecular Mass: 366.47658
• Monoisotopic Mass: 366.14019895
• SMILES: n1c(csc1CCNC1Cc2c(OC1)c(OC)ccc2)c1ccccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N2O2S/c1-24-19-9-5-8-16-12-17(13-25-21(16)19)22-11-10-20-23-18(14-26-20)15-6-3-2-4-7-15/h2-9,14,17,22H,10-13H2,1H3
• InChIKey: LGTKYXLMGMMOAE-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-amine
• IUPAC Traditional name: 8-methoxy-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: (8-methoxy-3,4-dihydro-2H-chromen-3-yl)[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0016382
• LogD (pH = 7.4): 2.3070378
• Log P: 4.119676
• Molar Refractivity: 103.3002 cm^3
• Polarizability: 41.698044 Å^3
• Polar Surface Area: 43.38 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: 4.03
• LOG S: -4.68
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 5