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

• ChemBase ID: 754441
• Molecular Formular: C27H29N3O3
• Molecular Mass: 443.53746
• Monoisotopic Mass: 443.2208918
• SMILES: C(=O)(c1cc(NC(=O)C)cc(c1)CNCc1cc(Oc2ccccc2)ccc1)N1CCCC1
• Canonical SMILES: CC(=O)Nc1cc(CNCc2cccc(c2)Oc2ccccc2)cc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C27H29N3O3/c1-20(31)29-24-15-22(14-23(17-24)27(32)30-12-5-6-13-30)19-28-18-21-8-7-11-26(16-21)33-25-9-3-2-4-10-25/h2-4,7-11,14-17,28H,5-6,12-13,18-19H2,1H3,(H,29,31)
• InChIKey: RXZSZVFFNGJRDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2899779
• LogD (pH = 7.4): 3.0213497
• Log P: 3.6978552
• Molar Refractivity: 131.4352 cm^3
• Polarizability: 49.80393 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: 3.35
• LOG S: -5.9
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8