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

• ChemBase ID: 748795
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1c(n(c2c1cccc2)C)CCCNC(=O)c1c(C2CNCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H26N4O/c1-26-20-10-5-4-9-19(20)25-21(26)11-6-13-24-22(27)18-8-3-2-7-17(18)16-12-14-23-15-16/h2-5,7-10,16,23H,6,11-15H2,1H3,(H,24,27)
• InChIKey: OCNNWQCPBMIQRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.182016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7996379
• LogD (pH = 7.4): -0.25454944
• Log P: 2.6192598
• Molar Refractivity: 107.9773 cm^3
• Polarizability: 42.47211 Å^3
• Polar Surface Area: 58.95 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: 2.61
• LOG S: -4.07
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6