N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]oxane-2-carboxamide

• ChemBase ID: 742860
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1OCCCC1
• Canonical SMILES: O=C(C1CCCCO1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H19N3O2/c19-15(13-7-3-4-10-20-13)16-9-8-14-17-11-5-1-2-6-12(11)18-14/h1-2,5-6,13H,3-4,7-10H2,(H,16,19)(H,17,18)
• InChIKey: ICKJSUUDEJYMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]oxane-2-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]oxane-2-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805647
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1757913
• LogD (pH = 7.4): 1.3986533
• Log P: 1.4024991
• Molar Refractivity: 75.2528 cm^3
• Polarizability: 30.545391 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.78
• LOG S: -1.86
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4