N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 861582
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: n1c(c(sc1CC)CNC(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)C1COc2c(C1)cccc2OC)C
• InChI: InChI=1S/C18H22N2O3S/c1-4-16-20-11(2)15(24-16)9-19-18(21)13-8-12-6-5-7-14(22-3)17(12)23-10-13/h5-7,13H,4,8-10H2,1-3H3,(H,19,21)
• InChIKey: UZSJEHDXSOKUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-8-methoxy-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.93837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4071665
• LogD (pH = 7.4): 2.408406
• Log P: 2.408422
• Molar Refractivity: 92.964 cm^3
• Polarizability: 35.962044 Å^3
• Polar Surface Area: 60.45 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: 2.42
• LOG S: -3.79
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5