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

• ChemBase ID: 606783
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H25N3O3/c1-21(2,26)10-9-14-5-4-6-15(11-14)20(25)22-13-19-23-17-8-7-16(27-3)12-18(17)24-19/h4-8,11-12,26H,9-10,13H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: FXDGZUWWFJAQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.415436
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.421014
• LogD (pH = 7.4): 2.633191
• Log P: 2.6368206
• Molar Refractivity: 104.5753 cm^3
• Polarizability: 41.175068 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.02
• LOG S: -4.46
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7