N-benzyl-N-(cyclobutylmethyl)-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 490975
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: n1c([nH]c2c1cc(C(=O)N(Cc1ccccc1)CC1CCC1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N(Cc1ccccc1)CC1CCC1
• InChI: InChI=1S/C21H23N3O2/c25-14-20-22-18-10-9-17(11-19(18)23-20)21(26)24(13-16-7-4-8-16)12-15-5-2-1-3-6-15/h1-3,5-6,9-11,16,25H,4,7-8,12-14H2,(H,22,23)
• InChIKey: FLGXUJROSRNSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-(cyclobutylmethyl)-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-benzyl-N-(cyclobutylmethyl)-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-benzyl-N-(cyclobutylmethyl)-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.691207
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8015034
• LogD (pH = 7.4): 2.8125913
• Log P: 2.8129323
• Molar Refractivity: 101.1388 cm^3
• Polarizability: 39.85993 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -3.56
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6