3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea

• ChemBase ID: 686694
• Molecular Formular: C18H22ClN3O2
• Molecular Mass: 347.83918
• Monoisotopic Mass: 347.14005464
• SMILES: C(=O)(Nc1c(cc(cc1C)C)Cl)N(Cc1ccncc1)CCCO
• Canonical SMILES: OCCCN(C(=O)Nc1c(C)cc(cc1Cl)C)Cc1ccncc1
• InChI: InChI=1S/C18H22ClN3O2/c1-13-10-14(2)17(16(19)11-13)21-18(24)22(8-3-9-23)12-15-4-6-20-7-5-15/h4-7,10-11,23H,3,8-9,12H2,1-2H3,(H,21,24)
• InChIKey: DLZSADKCEYNDTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea
• IUPAC Traditional name: 3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea
• Synonyms: N'-(2-chloro-4,6-dimethylphenyl)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.351525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7227175
• LogD (pH = 7.4): 2.8306847
• Log P: 2.8323088
• Molar Refractivity: 97.8917 cm^3
• Polarizability: 36.596676 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.25
• LOG S: -2.36
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6