N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 638393
• Molecular Formular: C20H22ClN3O2
• Molecular Mass: 371.86058
• Monoisotopic Mass: 371.14005464
• SMILES: n1c([nH]c2c1ccc(c2)Cl)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H22ClN3O2/c1-20(2,26)9-8-13-4-3-5-14(10-13)19(25)22-12-18-23-16-7-6-15(21)11-17(16)24-18/h3-7,10-11,26H,8-9,12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: XRLAPKGALKLTTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.113093
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2857263
• LogD (pH = 7.4): 3.3968256
• Log P: 3.3985364
• Molar Refractivity: 102.9169 cm^3
• Polarizability: 40.5226 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.1
• LOG S: -4.56
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6