5-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 863559
• Molecular Formular: C16H15ClN2O4
• Molecular Mass: 334.7543
• Monoisotopic Mass: 334.07203465
• SMILES: c1(c(=O)[nH]cc(c1)Cl)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H15ClN2O4/c17-10-7-12(16(21)19-8-10)15(20)18-6-5-11-9-22-13-3-1-2-4-14(13)23-11/h1-4,7-8,11H,5-6,9H2,(H,18,20)(H,19,21)
• InChIKey: WDMRCLNSYCTUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.238242
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9639447
• LogD (pH = 7.4): 0.95847565
• Log P: 0.96401507
• Molar Refractivity: 85.1367 cm^3
• Polarizability: 32.489906 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -3.25
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 4