3-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methyl-1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)urea

• ChemBase ID: 595555
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)C)Nc1ccc(SCCc2ncccc2)cc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N(C(=O)Nc1ccc(cc1)SCCc1ccccn1)C
• InChI: InChI=1S/C19H23N3O3S/c1-22(17-12-25-13-18(17)23)19(24)21-15-5-7-16(8-6-15)26-11-9-14-4-2-3-10-20-14/h2-8,10,17-18,23H,9,11-13H2,1H3,(H,21,24)/t17-,18-/m0/s1
• InChIKey: HDSOXBBYBLMFPL-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methyl-1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)urea
• IUPAC Traditional name: 3-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-methyl-1-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)urea
• Synonyms: N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-methyl-N'-{4-[(2-pyridin-2-ylethyl)thio]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.247818
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6152098
• LogD (pH = 7.4): 1.880575
• Log P: 1.8854189
• Molar Refractivity: 103.5393 cm^3
• Polarizability: 39.645473 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -1.53
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6