N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(4-chlorophenyl)-N-methylbutanamide

• ChemBase ID: 751322
• Molecular Formular: C20H22ClN3O
• Molecular Mass: 355.86118
• Monoisotopic Mass: 355.14514002
• SMILES: n1c([nH]c2c1cccc2)CCN(C(=O)CCCc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N(CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H22ClN3O/c1-24(14-13-19-22-17-6-2-3-7-18(17)23-19)20(25)8-4-5-15-9-11-16(21)12-10-15/h2-3,6-7,9-12H,4-5,8,13-14H2,1H3,(H,22,23)
• InChIKey: YONJBUVTVKPKBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(4-chlorophenyl)-N-methylbutanamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(4-chlorophenyl)-N-methylbutanamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(4-chlorophenyl)-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805588
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.838867
• LogD (pH = 7.4): 4.061652
• Log P: 4.065496
• Molar Refractivity: 100.5375 cm^3
• Polarizability: 40.20555 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.06
• LOG S: -5.26
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7