N-(3-{[({4-[methyl(phenyl)amino]phenyl}methyl)amino]methyl}-5-(pyrrolidine-1-carbonyl)phenyl)acetamide

• ChemBase ID: 720950
• Molecular Formular: C28H32N4O2
• Molecular Mass: 456.57928
• Monoisotopic Mass: 456.25252628
• SMILES: C(=O)(c1cc(NC(=O)C)cc(c1)CNCc1ccc(N(c2ccccc2)C)cc1)N1CCCC1
• Canonical SMILES: CC(=O)Nc1cc(CNCc2ccc(cc2)N(c2ccccc2)C)cc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C28H32N4O2/c1-21(33)30-25-17-23(16-24(18-25)28(34)32-14-6-7-15-32)20-29-19-22-10-12-27(13-11-22)31(2)26-8-4-3-5-9-26/h3-5,8-13,16-18,29H,6-7,14-15,19-20H2,1-2H3,(H,30,33)
• InChIKey: QHIDPOJMHVWENG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[({4-[methyl(phenyl)amino]phenyl}methyl)amino]methyl}-5-(pyrrolidine-1-carbonyl)phenyl)acetamide
• IUPAC Traditional name: N-(3-{[({4-[methyl(phenyl)amino]phenyl}methyl)amino]methyl}-5-(pyrrolidine-1-carbonyl)phenyl)acetamide
• Synonyms: N-[3-[({4-[methyl(phenyl)amino]benzyl}amino)methyl]-5-(1-pyrrolidinylcarbonyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915451
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2610778
• LogD (pH = 7.4): 2.9890568
• Log P: 3.8611698
• Molar Refractivity: 138.5773 cm^3
• Polarizability: 52.057053 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.18
• LOG S: -6.73
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8