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

• ChemBase ID: 617751
• Molecular Formular: C17H18F3N3O4
• Molecular Mass: 385.3377296
• Monoisotopic Mass: 385.12494073
• SMILES: c1(nc(no1)CCN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C)C(F)(F)F
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(CCc1noc(n1)C(F)(F)F)C
• InChI: InChI=1S/C17H18F3N3O4/c1-23(7-6-13-21-16(27-22-13)17(18,19)20)15(24)11-8-10-4-3-5-12(25-2)14(10)26-9-11/h3-5,11H,6-9H2,1-2H3
• InChIKey: QZHRKVJWHWATCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-methyl-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 8-methoxy-N-methyl-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 8-methoxy-N-methyl-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6012
• LogD (pH = 7.4): 2.6012
• Log P: 2.6012
• Molar Refractivity: 89.4862 cm^3
• Polarizability: 32.958553 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.93
• LOG S: -3.66
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 6