3-[3-(methylsulfanyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea

• ChemBase ID: 591789
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H23N3O2S/c1-25-18-9-4-7-15(12-18)21-19(23)22(14-17-8-5-11-24-17)13-16-6-2-3-10-20-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,21,23)
• InChIKey: QEDRMDJMXHGHMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(methylsulfanyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• IUPAC Traditional name: 3-[3-(methylsulfanyl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• Synonyms: N'-[3-(methylthio)phenyl]-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.143841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9422092
• LogD (pH = 7.4): 2.959614
• Log P: 2.9598415
• Molar Refractivity: 102.3382 cm^3
• Polarizability: 39.090553 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.81
• LOG S: -2.05
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6