N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide

• ChemBase ID: 581687
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: n1c(noc1CN(C(=O)c1cc2c(OCCC2)cc1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)CCCO2)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H18N4O3/c1-23(12-17-21-18(22-26-17)15-4-2-8-20-11-15)19(24)14-6-7-16-13(10-14)5-3-9-25-16/h2,4,6-8,10-11H,3,5,9,12H2,1H3
• InChIKey: BONMMRSRCJICBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC Traditional name: N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• Synonyms: N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-6-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3065484
• LogD (pH = 7.4): 2.312251
• Log P: 2.3123245
• Molar Refractivity: 107.1135 cm^3
• Polarizability: 36.341076 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.81
• LOG S: -4.15
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 4