N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 724708
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(C(=O)c1cc(C2CNCC2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)C1CNCC1)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H26N4O/c1-15-5-3-8-19-21(15)25-20(24-19)10-12-26(2)22(27)17-7-4-6-16(13-17)18-9-11-23-14-18/h3-8,13,18,23H,9-12,14H2,1-2H3,(H,24,25)
• InChIKey: OJEIUNGBUDNJNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(pyrrolidin-3-yl)benzamide
• Synonyms: N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.330048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7760995
• LogD (pH = 7.4): -0.2028924
• Log P: 2.666763
• Molar Refractivity: 108.2635 cm^3
• Polarizability: 42.473846 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.93
• LOG S: -3.49
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5