N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 499818
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H19N3O2/c1-12-7-8-17-14(11-12)13(2)19(25-17)20(24)21-10-9-18-22-15-5-3-4-6-16(15)23-18/h3-8,11H,9-10H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: IMVHRVQPFKWPPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805566
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2477338
• LogD (pH = 7.4): 3.4705942
• Log P: 3.4744399
• Molar Refractivity: 96.3836 cm^3
• Polarizability: 38.698368 Å^3
• Polar Surface Area: 70.92 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: 3.37
• LOG S: -5.9
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 4