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

• ChemBase ID: 549663
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H25N3O2/c1-14(19-23-17-9-4-5-10-18(17)24-19)22-20(25)16-8-6-7-15(13-16)11-12-21(2,3)26/h4-10,13-14,26H,11-12H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: BJLWTUDJAANCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.402185
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2537029
• LogD (pH = 7.4): 3.361635
• Log P: 3.363256
• Molar Refractivity: 102.606 cm^3
• Polarizability: 40.514957 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: 2.95
• LOG S: -4.28
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6