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

• ChemBase ID: 516090
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: n1c(scc1CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C)C(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C19H24N2O3S/c1-12(2)18-20-15(11-25-18)9-21(3)19(22)14-8-13-6-5-7-16(23-4)17(13)24-10-14/h5-7,11-12,14H,8-10H2,1-4H3
• InChIKey: DKTLKGWWDCAIDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9921522
• LogD (pH = 7.4): 2.9927392
• Log P: 2.9927466
• Molar Refractivity: 97.5374 cm^3
• Polarizability: 37.878372 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -4.05
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5