N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]cyclohexanecarboxamide

• ChemBase ID: 458249
• Molecular Formular: C27H33N3O2
• Molecular Mass: 431.56982
• Monoisotopic Mass: 431.25727731
• SMILES: c1(c2ncccc2ccc1)CN(Cc1cc(OCCNC(=O)C2CCCCC2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCNC(=O)C1CCCCC1
• InChI: InChI=1S/C27H33N3O2/c1-30(20-24-12-6-11-22-13-7-15-28-26(22)24)19-21-8-5-14-25(18-21)32-17-16-29-27(31)23-9-3-2-4-10-23/h5-8,11-15,18,23H,2-4,9-10,16-17,19-20H2,1H3,(H,29,31)
• InChIKey: NWJVSADQELSUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]cyclohexanecarboxamide
• IUPAC Traditional name: N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]cyclohexanecarboxamide
• Synonyms: N-[2-(3-{[methyl(8-quinolinylmethyl)amino]methyl}phenoxy)ethyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.694803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7835332
• LogD (pH = 7.4): 3.5029476
• Log P: 4.774464
• Molar Refractivity: 128.1936 cm^3
• Polarizability: 51.36773 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -4.87
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9