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

• ChemBase ID: 708366
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: n1c(scc1C)CCCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCc1scc(n1)C
• InChI: InChI=1S/C18H22N2O3S/c1-12-11-24-16(20-12)7-4-8-19-18(21)14-9-13-5-3-6-15(22-2)17(13)23-10-14/h3,5-6,11,14H,4,7-10H2,1-2H3,(H,19,21)
• InChIKey: ONWOOKITMICGGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.100523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.050915
• LogD (pH = 7.4): 2.0512185
• Log P: 2.0512223
• Molar Refractivity: 92.8937 cm^3
• Polarizability: 36.042175 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: 2.62
• LOG S: -3.96
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6