N-[(4-chlorophenyl)(pyridin-4-yl)methyl]oxolane-2-carboxamide

• ChemBase ID: 315237
• Molecular Formular: C17H17ClN2O2
• Molecular Mass: 316.78208
• Monoisotopic Mass: 316.09785547
• SMILES: N(C(=O)C1OCCC1)C(c1ccc(cc1)Cl)c1ccncc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccncc1)NC(=O)C1CCCO1
• InChI: InChI=1S/C17H17ClN2O2/c18-14-5-3-12(4-6-14)16(13-7-9-19-10-8-13)20-17(21)15-2-1-11-22-15/h3-10,15-16H,1-2,11H2,(H,20,21)
• InChIKey: VEZAGGWLMWFZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]oxolane-2-carboxamide
• Synonyms: N-[(4-chlorophenyl)(4-pyridinyl)methyl]tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.7106905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.425821
• LogD (pH = 7.4): 2.530524
• Log P: 2.5321054
• Molar Refractivity: 84.6456 cm^3
• Polarizability: 33.105843 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -3.43
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4