1-(4-chloro-2-methylphenyl)-3-[4-(oxolan-2-yl)butyl]urea

• ChemBase ID: 836650
• Molecular Formular: C16H23ClN2O2
• Molecular Mass: 310.81902
• Monoisotopic Mass: 310.14480567
• SMILES: C(=O)(Nc1c(cc(cc1)Cl)C)NCCCCC1OCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)Cl)NCCCCC1CCCO1
• InChI: InChI=1S/C16H23ClN2O2/c1-12-11-13(17)7-8-15(12)19-16(20)18-9-3-2-5-14-6-4-10-21-14/h7-8,11,14H,2-6,9-10H2,1H3,(H2,18,19,20)
• InChIKey: VBYBQFKRKXFGEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-methylphenyl)-3-[4-(oxolan-2-yl)butyl]urea
• IUPAC Traditional name: 1-(4-chloro-2-methylphenyl)-3-[4-(oxolan-2-yl)butyl]urea
• Synonyms: N-(4-chloro-2-methylphenyl)-N'-[4-(tetrahydrofuran-2-yl)butyl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 2
• Log P: 3.65
• LOG S: -4.58

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.740821
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6590328
• LogD (pH = 7.4): 3.6590326
• Log P: 3.6590328
• Molar Refractivity: 86.7061 cm^3
• Polarizability: 32.83614 Å^3
• Polar Surface Area: 50.36 Å^2