N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-1-methyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide

• ChemBase ID: 517469
• Molecular Formular: C29H34FN3O2
• Molecular Mass: 475.5975632
• Monoisotopic Mass: 475.26350556
• SMILES: C(=O)(N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1)C1N(C)CCCCC1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)C1CCCCCN1C)Cc1ccncc1
• InChI: InChI=1S/C29H34FN3O2/c1-32-18-4-2-3-8-28(32)29(34)33(21-24-13-16-31-17-14-24)22-25-6-5-7-27(20-25)35-19-15-23-9-11-26(30)12-10-23/h5-7,9-14,16-17,20,28H,2-4,8,15,18-19,21-22H2,1H3
• InChIKey: BUZBOZOHCGYHLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-1-methyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide
• IUPAC Traditional name: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-1-methyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide
• Synonyms: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-1-methyl-N-(4-pyridinylmethyl)-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3534808
• LogD (pH = 7.4): 4.2069025
• Log P: 5.0448923
• Molar Refractivity: 137.2921 cm^3
• Polarizability: 52.964314 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.48
• LOG S: -4.87
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9