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

• ChemBase ID: 522508
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: c1(nc(on1)CCNC(=O)C1Cc2c(OC1)cccc2)c1ncccc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H18N4O3/c24-19(14-11-13-5-1-2-7-16(13)25-12-14)21-10-8-17-22-18(23-26-17)15-6-3-4-9-20-15/h1-7,9,14H,8,10-12H2,(H,21,24)
• InChIKey: SCYSSDIUMUVUHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.974955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4936738
• LogD (pH = 7.4): 2.4936738
• Log P: 2.4936738
• Molar Refractivity: 105.3739 cm^3
• Polarizability: 36.639202 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.81
• LOG S: -3.3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 5