N-[3-({[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide

• ChemBase ID: 690109
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: C(=O)(c1cc(NC(=O)C)cc(c1)CNCC(Cc1cc2c(OCO2)cc1)C)N1CCCC1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CNCc1cc(NC(=O)C)cc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C25H31N3O4/c1-17(9-19-5-6-23-24(12-19)32-16-31-23)14-26-15-20-10-21(13-22(11-20)27-18(2)29)25(30)28-7-3-4-8-28/h5-6,10-13,17,26H,3-4,7-9,14-16H2,1-2H3,(H,27,29)
• InChIKey: YHJXMSLNAIENLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
• IUPAC Traditional name: N-[3-({[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
• Synonyms: N-[3-({[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino}methyl)-5-(1-pyrrolidinylcarbonyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915468
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1783292
• LogD (pH = 7.4): 1.1801832
• Log P: 2.9190042
• Molar Refractivity: 124.7889 cm^3
• Polarizability: 47.39018 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.53
• LOG S: -4.69
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8