3-chloro-N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 575585
• Molecular Formular: C24H26ClN3O2
• Molecular Mass: 423.93514
• Monoisotopic Mass: 423.17135477
• SMILES: N(C(=O)c1cc(Cl)ccc1)(Cc1cc(OCCN(C)C)ccc1)Cc1ncccc1
• Canonical SMILES: CN(CCOc1cccc(c1)CN(C(=O)c1cccc(c1)Cl)Cc1ccccn1)C
• InChI: InChI=1S/C24H26ClN3O2/c1-27(2)13-14-30-23-11-5-7-19(15-23)17-28(18-22-10-3-4-12-26-22)24(29)20-8-6-9-21(25)16-20/h3-12,15-16H,13-14,17-18H2,1-2H3
• InChIKey: PKSVTTCPARABAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.96345526
• LogD (pH = 7.4): 2.6665187
• Log P: 4.0490017
• Molar Refractivity: 120.763 cm^3
• Polarizability: 46.55896 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.25
• LOG S: -4.34
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8