3-{[(4-fluorophenyl)methyl]sulfanyl}-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase ID: 560318
• Molecular Formular: C19H23FN2O2S
• Molecular Mass: 362.4615232
• Monoisotopic Mass: 362.14642721
• SMILES: C(=O)(N(Cc1ccncc1)CCOC)CCSCc1ccc(F)cc1
• Canonical SMILES: COCCN(C(=O)CCSCc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C19H23FN2O2S/c1-24-12-11-22(14-16-6-9-21-10-7-16)19(23)8-13-25-15-17-2-4-18(20)5-3-17/h2-7,9-10H,8,11-15H2,1H3
• InChIKey: RNUMQADUQDPZKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC Traditional name: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)propanamide
• Synonyms: 3-[(4-fluorobenzyl)thio]-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.588826
• LogD (pH = 7.4): 2.6968098
• Log P: 2.6984293
• Molar Refractivity: 99.7179 cm^3
• Polarizability: 38.372864 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -3.11
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 10