N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}oxane-2-carboxamide

• ChemBase ID: 481119
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: n1(c2c(CNC(=O)C3OCCCC3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(C1CCCCO1)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C19H20N4O2/c24-19(17-9-3-4-11-25-17)21-12-14-6-5-10-20-18(14)23-13-22-15-7-1-2-8-16(15)23/h1-2,5-8,10,13,17H,3-4,9,11-12H2,(H,21,24)
• InChIKey: WQKREEDRHDFZSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.944967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2060783
• LogD (pH = 7.4): 2.3485112
• Log P: 2.3507395
• Molar Refractivity: 104.3766 cm^3
• Polarizability: 37.40877 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.82
• LOG S: -3.35
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4