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

• ChemBase ID: 526682
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)Nc1cc2nc[nH]c2cc1
• Canonical SMILES: O=C(c1ccccc1C1CCNC1)Nc1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H18N4O/c23-18(22-13-5-6-16-17(9-13)21-11-20-16)15-4-2-1-3-14(15)12-7-8-19-10-12/h1-6,9,11-12,19H,7-8,10H2,(H,20,21)(H,22,23)
• InChIKey: MTVWTAVGEPANMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.244274
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.5186228
• LogD (pH = 7.4): -0.78150797
• Log P: 1.9492389
• Molar Refractivity: 91.245 cm^3
• Polarizability: 35.359158 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.24
• LOG S: -2.49
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3