5-chloro-6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 697194
• Molecular Formular: C18H15ClN4O3
• Molecular Mass: 370.7897
• Monoisotopic Mass: 370.08326804
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccccc2)CC=C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: C=CCN(C(=O)c1c[nH]c(=O)c(c1)Cl)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H15ClN4O3/c1-2-8-23(18(25)13-9-14(19)17(24)20-10-13)11-15-21-16(22-26-15)12-6-4-3-5-7-12/h2-7,9-10H,1,8,11H2,(H,20,24)
• InChIKey: DQPINYMLULHESR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1H-pyridine-3-carboxamide
• Synonyms: N-allyl-5-chloro-6-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.242474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7805579
• LogD (pH = 7.4): 2.7749703
• Log P: 2.7806304
• Molar Refractivity: 109.5809 cm^3
• Polarizability: 36.97532 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -3.26
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 6