3-(6-methoxypyridin-3-yl)-1-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)urea

• ChemBase ID: 458802
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: C(=O)(Nc1cnc(cc1)OC)NCCCSCc1cc(ccc1)C
• Canonical SMILES: COc1ccc(cn1)NC(=O)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C18H23N3O2S/c1-14-5-3-6-15(11-14)13-24-10-4-9-19-18(22)21-16-7-8-17(23-2)20-12-16/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H2,19,21,22)
• InChIKey: HIJKRMPLCQZGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxypyridin-3-yl)-1-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)urea
• IUPAC Traditional name: 3-(6-methoxypyridin-3-yl)-1-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)urea
• Synonyms: N-(6-methoxypyridin-3-yl)-N'-{3-[(3-methylbenzyl)thio]propyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.57438
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4624176
• LogD (pH = 7.4): 3.462549
• Log P: 3.4625535
• Molar Refractivity: 100.6545 cm^3
• Polarizability: 37.909718 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.73
• LOG S: -4.9
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 8