N-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 746109
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1c(n(c2c1cc(NC(=O)c1c(C3CNCC3)cccc1)cc2)CC)CC
• Canonical SMILES: CCn1c(CC)nc2c1ccc(c2)NC(=O)c1ccccc1C1CCNC1
• InChI: InChI=1S/C22H26N4O/c1-3-21-25-19-13-16(9-10-20(19)26(21)4-2)24-22(27)18-8-6-5-7-17(18)15-11-12-23-14-15/h5-10,13,15,23H,3-4,11-12,14H2,1-2H3,(H,24,27)
• InChIKey: ADNUGCJYERYVGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-(1,2-diethyl-1,3-benzodiazol-5-yl)-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-(1,2-diethyl-1H-benzimidazol-5-yl)-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.362598
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33042082
• LogD (pH = 7.4): 0.61411196
• Log P: 3.4939234
• Molar Refractivity: 109.9579 cm^3
• Polarizability: 42.576824 Å^3
• Polar Surface Area: 58.95 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: 2.9
• LOG S: -4.32
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5