3-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea

• ChemBase ID: 835056
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2ccc(CCc3ncccc3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)CCc1ccccn1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H23N3O3S/c23-19(21-13-16-10-12-26(24,25)14-16)22-18-8-5-15(6-9-18)4-7-17-3-1-2-11-20-17/h1-3,5-6,8-9,11,16H,4,7,10,12-14H2,(H2,21,22,23)
• InChIKey: OCWTZZBGIATJBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea
• IUPAC Traditional name: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-[4-(2-pyridin-2-ylethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8637925
• LogD (pH = 7.4): 1.1849546
• Log P: 1.1913251
• Molar Refractivity: 102.2001 cm^3
• Polarizability: 39.39071 Å^3
• Polar Surface Area: 88.16 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: 1.13
• LOG S: -1.59
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 6