5-tert-butyl-4-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)methyl]furan-2-carboxamide

• ChemBase ID: 745286
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: n1(c(=O)[nH]c2c1cccc2)Cc1c(oc(c1)C(=O)N)C(C)(C)C
• Canonical SMILES: NC(=O)c1oc(c(c1)Cn1c(=O)[nH]c2c1cccc2)C(C)(C)C
• InChI: InChI=1S/C17H19N3O3/c1-17(2,3)14-10(8-13(23-14)15(18)21)9-20-12-7-5-4-6-11(12)19-16(20)22/h4-8H,9H2,1-3H3,(H2,18,21)(H,19,22)
• InChIKey: FTKBJHLZLPTVAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-4-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)methyl]furan-2-carboxamide
• IUPAC Traditional name: 5-tert-butyl-4-[(2-oxo-3H-1,3-benzodiazol-1-yl)methyl]furan-2-carboxamide
• Synonyms: 5-tert-butyl-4-[(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.833335
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.290826
• LogD (pH = 7.4): 2.2908251
• Log P: 2.290826
• Molar Refractivity: 87.736 cm^3
• Polarizability: 32.213802 Å^3
• Polar Surface Area: 88.57 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: 1.99
• LOG S: -3.19
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 4