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

• ChemBase ID: 855087
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: n1c(noc1CN(C(=O)C1Cc2c(OC1)cccc2)C)c1cnccc1
• Canonical SMILES: CN(C(=O)C1COc2c(C1)cccc2)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H18N4O3/c1-23(11-17-21-18(22-26-17)14-6-4-8-20-10-14)19(24)15-9-13-5-2-3-7-16(13)25-12-15/h2-8,10,15H,9,11-12H2,1H3
• InChIKey: NOGJXMBNQPRFCB-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-3-carboxamide
• IUPAC Traditional name: N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1455915
• LogD (pH = 7.4): 2.151294
• Log P: 2.1513672
• Molar Refractivity: 105.9432 cm^3
• Polarizability: 36.63048 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: 2.36
• LOG S: -3.77
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 4