N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase ID: 610513
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(C(=O)NC(c2nc3c([nH]2)cccc3)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H22N4O3/c1-13(18-21-16-4-2-3-5-17(16)22-18)20-19(24)14-10-15(26-12-14)11-23-6-8-25-9-7-23/h2-5,10,12-13H,6-9,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: DDUQKUSXBIKMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• Synonyms: N-[1-(1H-benzimidazol-2-yl)ethyl]-5-(morpholin-4-ylmethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.401071
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0430555
• LogD (pH = 7.4): 1.475546
• Log P: 1.4833671
• Molar Refractivity: 97.3852 cm^3
• Polarizability: 38.31357 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.92
• LOG S: -2.57
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 5