3-chloro-N-cyclopropyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase ID: 539396
• Molecular Formular: C23H22ClNO2S
• Molecular Mass: 411.94428
• Monoisotopic Mass: 411.10597763
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCCc2cscc2)ccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N(C1CC1)Cc1cccc(c1)OCCc1cscc1
• InChI: InChI=1S/C23H22ClNO2S/c24-20-5-2-4-19(14-20)23(26)25(21-7-8-21)15-18-3-1-6-22(13-18)27-11-9-17-10-12-28-16-17/h1-6,10,12-14,16,21H,7-9,11,15H2
• InChIKey: MOLWIKXTTSCVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopropyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC Traditional name: 3-chloro-N-cyclopropyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• Synonyms: 3-chloro-N-cyclopropyl-N-{3-[2-(3-thienyl)ethoxy]benzyl}benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7012253
• LogD (pH = 7.4): 5.7012258
• Log P: 5.7012258
• Molar Refractivity: 114.495 cm^3
• Polarizability: 43.774082 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 5.6
• LOG S: -6.66
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8