N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]oxolane-3-carboxamide

• ChemBase ID: 606759
• Molecular Formular: C13H14ClN3O2
• Molecular Mass: 279.72216
• Monoisotopic Mass: 279.07745438
• SMILES: n1c([nH]c2c1ccc(c2)Cl)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C13H14ClN3O2/c14-9-1-2-10-11(5-9)17-12(16-10)6-15-13(18)8-3-4-19-7-8/h1-2,5,8H,3-4,6-7H2,(H,15,18)(H,16,17)
• InChIKey: RPCVBDVSEXBSTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]oxolane-3-carboxamide
• IUPAC Traditional name: N-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]oxolane-3-carboxamide
• Synonyms: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]tetrahydrofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.099975
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9008073
• LogD (pH = 7.4): 1.0119605
• Log P: 1.0136747
• Molar Refractivity: 71.0132 cm^3
• Polarizability: 28.743872 Å^3
• Polar Surface Area: 67.01 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: 0.61
• LOG S: -1.76
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3