1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

• ChemBase ID: 486893
• Molecular Formular: C18H20N2O3S
• Molecular Mass: 344.428
• Monoisotopic Mass: 344.11946351
• SMILES: C(=O)(Nc1cc2c(C(=O)CC2)cc1)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C18H20N2O3S/c21-11-12(8-15-2-1-7-24-15)10-19-18(23)20-14-4-5-16-13(9-14)3-6-17(16)22/h1-2,4-5,7,9,12,21H,3,6,8,10-11H2,(H2,19,20,23)
• InChIKey: RFRNDXNFSNREPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea
• IUPAC Traditional name: 1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(1-oxo-2,3-dihydroinden-5-yl)urea
• Synonyms: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-N'-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.966282
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3048322
• LogD (pH = 7.4): 2.304831
• Log P: 2.3048322
• Molar Refractivity: 95.4761 cm^3
• Polarizability: 35.60083 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.03
• LOG S: -4.3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6