N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase ID: 748649
• Molecular Formular: C22H26N2O2S
• Molecular Mass: 382.51904
• Monoisotopic Mass: 382.17149908
• SMILES: N(C1CC1)(C(=O)CSc1ncccc1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1CCC1)CSc1ccccn1
• InChI: InChI=1S/C22H26N2O2S/c25-22(16-27-21-6-1-2-13-23-21)24(19-9-10-19)14-17-7-11-20(12-8-17)26-15-18-4-3-5-18/h1-2,6-8,11-13,18-19H,3-5,9-10,14-16H2
• InChIKey: JEWHWMPFYASDMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-(pyridin-2-ylsulfanyl)acetamide
• Synonyms: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-2-(2-pyridinylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.709513
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.039972
• LogD (pH = 7.4): 4.0427833
• Log P: 4.0428195
• Molar Refractivity: 109.6513 cm^3
• Polarizability: 42.767445 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.09
• LOG S: -5.07
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9