N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 645111
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C18H22N2O2S/c1-11(2)18-20-12(3)16(23-18)17(21)19-10-13-6-7-15-14(9-13)5-4-8-22-15/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,19,21)
• InChIKey: LJRXSSQXCDKFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.861854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.387953
• LogD (pH = 7.4): 3.3880095
• Log P: 3.3880105
• Molar Refractivity: 92.2456 cm^3
• Polarizability: 34.991978 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: 3.81
• LOG S: -4.86
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4