1-(3-chloro-2-propoxyphenyl)-3-[2-(ethanesulfonyl)ethyl]urea

• ChemBase ID: 338331
• Molecular Formular: C14H21ClN2O4S
• Molecular Mass: 348.84554
• Monoisotopic Mass: 348.09105584
• SMILES: S(=O)(=O)(CCNC(=O)Nc1c(c(Cl)ccc1)OCCC)CC
• Canonical SMILES: CCCOc1c(cccc1Cl)NC(=O)NCCS(=O)(=O)CC
• InChI: InChI=1S/C14H21ClN2O4S/c1-3-9-21-13-11(15)6-5-7-12(13)17-14(18)16-8-10-22(19,20)4-2/h5-7H,3-4,8-10H2,1-2H3,(H2,16,17,18)
• InChIKey: QKVRMNHUWVBOBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2-propoxyphenyl)-3-[2-(ethanesulfonyl)ethyl]urea
• IUPAC Traditional name: 1-(3-chloro-2-propoxyphenyl)-3-[2-(ethanesulfonyl)ethyl]urea
• Synonyms: N-(3-chloro-2-propoxyphenyl)-N'-[2-(ethylsulfonyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.828392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.61548
• LogD (pH = 7.4): 1.6154648
• Log P: 1.6154802
• Molar Refractivity: 87.768 cm^3
• Polarizability: 34.22568 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.74
• LOG S: -4.08
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 8