3-(3-chloro-4-propoxyphenyl)-1-[(1S,2S)-2-hydroxycyclohexyl]urea

• ChemBase ID: 495214
• Molecular Formular: C16H23ClN2O3
• Molecular Mass: 326.81842
• Monoisotopic Mass: 326.13972029
• SMILES: C(=O)(N[C@@H]1[C@@H](O)CCCC1)Nc1cc(c(cc1)OCCC)Cl
• Canonical SMILES: CCCOc1ccc(cc1Cl)NC(=O)N[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C16H23ClN2O3/c1-2-9-22-15-8-7-11(10-12(15)17)18-16(21)19-13-5-3-4-6-14(13)20/h7-8,10,13-14,20H,2-6,9H2,1H3,(H2,18,19,21)/t13-,14-/m0/s1
• InChIKey: BZEIPSPVRRPBJM-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4-propoxyphenyl)-1-[(1S,2S)-2-hydroxycyclohexyl]urea
• IUPAC Traditional name: 3-(3-chloro-4-propoxyphenyl)-1-[(1S,2S)-2-hydroxycyclohexyl]urea
• Synonyms: N-(3-chloro-4-propoxyphenyl)-N'-[(1S*,2S*)-2-hydroxycyclohexyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.746969
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1511574
• LogD (pH = 7.4): 3.1511571
• Log P: 3.1511574
• Molar Refractivity: 87.4107 cm^3
• Polarizability: 33.565865 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.31
• LOG S: -4.41
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5