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

• ChemBase ID: 549403
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: n1(c2nccs2)c(ccc1)CNC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1cccn1c1nccs1
• InChI: InChI=1S/C18H19N3O2S/c1-22-16-6-2-4-13-10-14(12-23-17(13)16)20-11-15-5-3-8-21(15)18-19-7-9-24-18/h2-9,14,20H,10-12H2,1H3
• InChIKey: JOCLRFJRJGWLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36758584
• LogD (pH = 7.4): 1.9213635
• Log P: 3.342191
• Molar Refractivity: 103.6128 cm^3
• Polarizability: 36.29232 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.11
• LOG S: -3.35
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 4