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

• ChemBase ID: 463555
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: n1c(scc1CCNC(=O)C1Cc2c(OC1)cc(cc2)OC)C(C)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C19H24N2O3S/c1-12(2)19-21-15(11-25-19)6-7-20-18(22)14-8-13-4-5-16(23-3)9-17(13)24-10-14/h4-5,9,11-12,14H,6-8,10H2,1-3H3,(H,20,22)
• InChIKey: MYJMSWPVRRLTLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-7-methoxychromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.10443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0048983
• LogD (pH = 7.4): 3.0060682
• Log P: 3.0060833
• Molar Refractivity: 97.3401 cm^3
• Polarizability: 37.87789 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -4.1
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6