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

• ChemBase ID: 422797
• Molecular Formular: C23H29NO2S
• Molecular Mass: 383.54686
• Monoisotopic Mass: 383.19190017
• SMILES: N(C(=O)C1CCCCC1)(C1CC1)Cc1cc(OCCc2cscc2)ccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCCc1cscc1)C1CCCCC1
• InChI: InChI=1S/C23H29NO2S/c25-23(20-6-2-1-3-7-20)24(21-9-10-21)16-19-5-4-8-22(15-19)26-13-11-18-12-14-27-17-18/h4-5,8,12,14-15,17,20-21H,1-3,6-7,9-11,13,16H2
• InChIKey: ACMWPUPKARPCGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.356508
• LogD (pH = 7.4): 5.3565087
• Log P: 5.3565087
• Molar Refractivity: 110.2219 cm^3
• Polarizability: 42.851265 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: 5.01
• LOG S: -5.71
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8