N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 755939
• Molecular Formular: C18H16N2O2S2
• Molecular Mass: 356.46184
• Monoisotopic Mass: 356.06531976
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C18H16N2O2S2/c21-17(14-11-24-18(20-14)16-6-3-9-23-16)19-10-15-13-5-2-1-4-12(13)7-8-22-15/h1-6,9,11,15H,7-8,10H2,(H,19,21)
• InChIKey: LCPNNVVIEKOKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.667246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6712766
• LogD (pH = 7.4): 3.6712768
• Log P: 3.6712768
• Molar Refractivity: 105.4969 cm^3
• Polarizability: 36.756893 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.37
• LOG S: -4.68
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4