N-butyl-N-(furan-2-ylmethyl)-2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamide

• ChemBase ID: 680305
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: n1c([nH]c2c1cc(CC(=O)N(Cc1occc1)CCCC)cc2)C
• Canonical SMILES: CCCCN(C(=O)Cc1ccc2c(c1)nc([nH]2)C)Cc1ccco1
• InChI: InChI=1S/C19H23N3O2/c1-3-4-9-22(13-16-6-5-10-24-16)19(23)12-15-7-8-17-18(11-15)21-14(2)20-17/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,20,21)
• InChIKey: JWLZVDGMYZDPCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-(furan-2-ylmethyl)-2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamide
• IUPAC Traditional name: N-butyl-N-(furan-2-ylmethyl)-2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamide
• Synonyms: N-butyl-N-(2-furylmethyl)-2-(2-methyl-1H-benzimidazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.677128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.01285
• LogD (pH = 7.4): 2.7390652
• Log P: 2.7693453
• Molar Refractivity: 93.2095 cm^3
• Polarizability: 36.961338 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -4.23
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 7