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

• ChemBase ID: 681096
• Molecular Formular: C20H20N2O2S
• Molecular Mass: 352.45
• Monoisotopic Mass: 352.12454889
• SMILES: n1c(csc1CNC1Cc2c(OC1)c(OC)ccc2)c1ccccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N2O2S/c1-23-18-9-5-8-15-10-16(12-24-20(15)18)21-11-19-22-17(13-25-19)14-6-3-2-4-7-14/h2-9,13,16,21H,10-12H2,1H3
• InChIKey: LPXBARQSAOXBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6614836
• LogD (pH = 7.4): 3.364487
• Log P: 3.8826635
• Molar Refractivity: 98.6008 cm^3
• Polarizability: 39.937496 Å^3
• Polar Surface Area: 43.38 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: 4.0
• LOG S: -4.3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 4