2-[(4-methoxyphenyl)methyl]-4-[2-(methylsulfanyl)pyridine-3-carbonyl]morpholine

• ChemBase ID: 701381
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: C(=O)(N1CC(OCC1)Cc1ccc(cc1)OC)c1c(nccc1)SC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)c1cccnc1SC
• InChI: InChI=1S/C19H22N2O3S/c1-23-15-7-5-14(6-8-15)12-16-13-21(10-11-24-16)19(22)17-4-3-9-20-18(17)25-2/h3-9,16H,10-13H2,1-2H3
• InChIKey: KRUBGZUMKRZDIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]-4-[2-(methylsulfanyl)pyridine-3-carbonyl]morpholine
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]-4-[2-(methylsulfanyl)pyridine-3-carbonyl]morpholine
• Synonyms: 2-(4-methoxybenzyl)-4-{[2-(methylthio)-3-pyridinyl]carbonyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.972695
• LogD (pH = 7.4): 2.9729667
• Log P: 2.9729702
• Molar Refractivity: 100.4208 cm^3
• Polarizability: 38.453503 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.83
• LOG S: -4.09
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 3