N-{[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]cyclohexanecarboxamide

• ChemBase ID: 546706
• Molecular Formular: C27H35N3O4
• Molecular Mass: 465.5845
• Monoisotopic Mass: 465.26275662
• SMILES: N(C(=O)C1CCCCC1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCc2cnccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1cccnc1)CN(C(=O)C1CCCCC1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C27H35N3O4/c1-33-24-13-12-20(16-25(24)34-19-21-8-7-14-28-17-21)18-30(23-11-5-6-15-29-26(23)31)27(32)22-9-3-2-4-10-22/h7-8,12-14,16-17,22-23H,2-6,9-11,15,18-19H2,1H3,(H,29,31)/t23-/m0/s1
• InChIKey: FQGKAEWEOSZGJR-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]cyclohexanecarboxamide
• IUPAC Traditional name: N-{[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]cyclohexanecarboxamide
• Synonyms: N-[4-methoxy-3-(3-pyridinylmethoxy)benzyl]-N-[(3S)-2-oxo-3-azepanyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.921099
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3437989
• LogD (pH = 7.4): 3.402717
• Log P: 3.4035366
• Molar Refractivity: 130.147 cm^3
• Polarizability: 50.79625 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.52
• LOG S: -4.26
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7