1-(3-chloro-4-methoxyphenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea

• ChemBase ID: 340256
• Molecular Formular: C16H23ClN2O3
• Molecular Mass: 326.81842
• Monoisotopic Mass: 326.13972029
• SMILES: C(=O)(Nc1cc(c(cc1)OC)Cl)N(CCCC1OCCC1)C
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C16H23ClN2O3/c1-19(9-3-5-13-6-4-10-22-13)16(20)18-12-7-8-15(21-2)14(17)11-12/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,18,20)
• InChIKey: MQUFCIPOIPMVRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.721335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7670476
• LogD (pH = 7.4): 2.7670474
• Log P: 2.7670476
• Molar Refractivity: 88.4238 cm^3
• Polarizability: 33.63621 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -3.77
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6