3-(2H-1,3-benzodioxol-5-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase ID: 732841
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: n1(c2c(CNC(=O)CCc3cc4c(OCO4)cc3)cccn2)cncc1
• Canonical SMILES: O=C(NCc1cccnc1n1ccnc1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N4O3/c24-18(6-4-14-3-5-16-17(10-14)26-13-25-16)22-11-15-2-1-7-21-19(15)23-9-8-20-12-23/h1-3,5,7-10,12H,4,6,11,13H2,(H,22,24)
• InChIKey: YIWJXROPYJKWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.946504
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5089318
• LogD (pH = 7.4): 1.936082
• Log P: 1.9599524
• Molar Refractivity: 105.17 cm^3
• Polarizability: 36.488632 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -2.61
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6