N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(pyrrolidin-1-yl)benzamide

• ChemBase ID: 565006
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)c1c(N2CCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C19H20N4O2/c24-18(14-5-1-2-6-17(14)23-9-3-4-10-23)20-12-13-7-8-15-16(11-13)22-19(25)21-15/h1-2,5-8,11H,3-4,9-10,12H2,(H,20,24)(H2,21,22,25)
• InChIKey: TWIMRDWDQQPIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(pyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]-2-(pyrrolidin-1-yl)benzamide
• Synonyms: N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-pyrrolidin-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.703846
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.457537
• LogD (pH = 7.4): 2.4580317
• Log P: 2.4580402
• Molar Refractivity: 100.5521 cm^3
• Polarizability: 35.805775 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.81
• LOG S: -4.05
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 4