N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

• ChemBase ID: 850732
• Molecular Formular: C18H22FN3O3S
• Molecular Mass: 379.4489832
• Monoisotopic Mass: 379.1365908
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N(CCOc1c(F)cccc1)CC)C
• Canonical SMILES: CCN(C(=O)C(Sc1nc(C)cc(=O)[nH]1)C)CCOc1ccccc1F
• InChI: InChI=1S/C18H22FN3O3S/c1-4-22(9-10-25-15-8-6-5-7-14(15)19)17(24)13(3)26-18-20-12(2)11-16(23)21-18/h5-8,11,13H,4,9-10H2,1-3H3,(H,20,21,23)
• InChIKey: OEDOVCQJZAFFOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
• IUPAC Traditional name: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
• Synonyms: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.695632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5860465
• LogD (pH = 7.4): 2.5673442
• Log P: 2.586292
• Molar Refractivity: 100.947 cm^3
• Polarizability: 38.085518 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -4.23
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 8