3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]benzamide

• ChemBase ID: 718642
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C22H27N3O2/c1-15-8-9-18-19(12-15)24-20(23-18)14-25(4)21(26)17-7-5-6-16(13-17)10-11-22(2,3)27/h5-9,12-13,27H,10-11,14H2,1-4H3,(H,23,24)
• InChIKey: DOVZQDKMBSEEAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.739358
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2596972
• LogD (pH = 7.4): 3.5266786
• Log P: 3.5315893
• Molar Refractivity: 108.05 cm^3
• Polarizability: 42.278843 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: 2.64
• LOG S: -4.12
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6