2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[1-(3-methylpyridin-2-yl)propyl]acetamide

• ChemBase ID: 411008
• Molecular Formular: C18H19ClN4O
• Molecular Mass: 342.82266
• Monoisotopic Mass: 342.12473893
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)NC(c1ncccc1C)CC
• Canonical SMILES: CCC(c1ncccc1C)NC(=O)Cc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C18H19ClN4O/c1-3-13(18-11(2)5-4-8-20-18)23-17(24)10-16-21-14-7-6-12(19)9-15(14)22-16/h4-9,13H,3,10H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: DHQUSELWOGEMQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[1-(3-methylpyridin-2-yl)propyl]acetamide
• IUPAC Traditional name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[1-(3-methylpyridin-2-yl)propyl]acetamide
• Synonyms: 2-(5-chloro-1H-benzimidazol-2-yl)-N-[1-(3-methylpyridin-2-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.52122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3326156
• LogD (pH = 7.4): 3.4860697
• Log P: 3.488556
• Molar Refractivity: 93.2696 cm^3
• Polarizability: 37.381023 Å^3
• Polar Surface Area: 70.67 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: 2.56
• LOG S: -2.59
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5