N-[3-({[1-(2-methoxyphenyl)propan-2-yl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide

• ChemBase ID: 517654
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: C(=O)(c1cc(NC(=O)C)cc(c1)CNC(Cc1c(OC)cccc1)C)N1CCCC1
• Canonical SMILES: COc1ccccc1CC(NCc1cc(NC(=O)C)cc(c1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C24H31N3O3/c1-17(12-20-8-4-5-9-23(20)30-3)25-16-19-13-21(15-22(14-19)26-18(2)28)24(29)27-10-6-7-11-27/h4-5,8-9,13-15,17,25H,6-7,10-12,16H2,1-3H3,(H,26,28)
• InChIKey: HFWMCWHNTOWQNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[1-(2-methoxyphenyl)propan-2-yl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
• IUPAC Traditional name: N-[3-({[1-(2-methoxyphenyl)propan-2-yl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
• Synonyms: N-[3-({[2-(2-methoxyphenyl)-1-methylethyl]amino}methyl)-5-(1-pyrrolidinylcarbonyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.24836782
• LogD (pH = 7.4): 1.283305
• Log P: 2.745133
• Molar Refractivity: 120.8314 cm^3
• Polarizability: 45.598694 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -4.47
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7