N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-3-methoxy-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 863913
• Molecular Formular: C29H27FN2O3
• Molecular Mass: 470.5346832
• Monoisotopic Mass: 470.20057095
• SMILES: N(C(=O)c1cc(OC)ccc1)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1ccncc1)Cc1cccc(c1)OCCc1ccc(cc1)F
• InChI: InChI=1S/C29H27FN2O3/c1-34-27-6-3-5-25(19-27)29(33)32(20-23-12-15-31-16-13-23)21-24-4-2-7-28(18-24)35-17-14-22-8-10-26(30)11-9-22/h2-13,15-16,18-19H,14,17,20-21H2,1H3
• InChIKey: XMWZQWKEWBIKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2334085
• LogD (pH = 7.4): 5.3413863
• Log P: 5.3430057
• Molar Refractivity: 134.5085 cm^3
• Polarizability: 51.167324 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.82
• LOG S: -6.33
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9