3-(3,4-dichlorophenyl)-1-ethyl-1-(oxan-2-ylmethyl)urea

• ChemBase ID: 405383
• Molecular Formular: C15H20Cl2N2O2
• Molecular Mass: 331.2375
• Monoisotopic Mass: 330.09018325
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)Cl)N(CC1OCCCC1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(c(c1)Cl)Cl)CC1CCCCO1
• InChI: InChI=1S/C15H20Cl2N2O2/c1-2-19(10-12-5-3-4-8-21-12)15(20)18-11-6-7-13(16)14(17)9-11/h6-7,9,12H,2-5,8,10H2,1H3,(H,18,20)
• InChIKey: FENQNDMJSMODCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dichlorophenyl)-1-ethyl-1-(oxan-2-ylmethyl)urea
• IUPAC Traditional name: 3-(3,4-dichlorophenyl)-1-ethyl-1-(oxan-2-ylmethyl)urea
• Synonyms: N'-(3,4-dichlorophenyl)-N-ethyl-N-(tetrahydro-2H-pyran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.122124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7528179
• LogD (pH = 7.4): 3.752817
• Log P: 3.7528179
• Molar Refractivity: 86.605 cm^3
• Polarizability: 33.01579 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.89
• LOG S: -4.94
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4