5-chloro-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 773873
• Molecular Formular: C17H17ClN2O3
• Molecular Mass: 332.78148
• Monoisotopic Mass: 332.09277009
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H17ClN2O3/c18-14-8-13(10-20-17(14)22)16(21)19-9-11-5-6-23-15-4-2-1-3-12(15)7-11/h1-4,8,10-11H,5-7,9H2,(H,19,21)(H,20,22)
• InChIKey: SAPBLWBYYGXBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2436285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7208364
• LogD (pH = 7.4): 1.7154348
• Log P: 1.7209065
• Molar Refractivity: 88.7265 cm^3
• Polarizability: 33.611225 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.2
• LOG S: -2.65
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 3