3-[3-chloro-2-(propan-2-yloxy)phenyl]-1-{3-[(pyridin-3-yl)amino]propyl}urea

• ChemBase ID: 651456
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: c1(c(NC(=O)NCCCNc2cnccc2)cccc1Cl)OC(C)C
• Canonical SMILES: O=C(Nc1cccc(c1OC(C)C)Cl)NCCCNc1cccnc1
• InChI: InChI=1S/C18H23ClN4O2/c1-13(2)25-17-15(19)7-3-8-16(17)23-18(24)22-11-5-10-21-14-6-4-9-20-12-14/h3-4,6-9,12-13,21H,5,10-11H2,1-2H3,(H2,22,23,24)
• InChIKey: WYJPXOPLILTHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-chloro-2-(propan-2-yloxy)phenyl]-1-{3-[(pyridin-3-yl)amino]propyl}urea
• IUPAC Traditional name: 3-(3-chloro-2-isopropoxyphenyl)-1-[3-(pyridin-3-ylamino)propyl]urea
• Synonyms: N-(3-chloro-2-isopropoxyphenyl)-N'-[3-(pyridin-3-ylamino)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.828542
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1284323
• LogD (pH = 7.4): 2.431225
• Log P: 2.4376295
• Molar Refractivity: 101.9211 cm^3
• Polarizability: 37.966976 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.64
• LOG S: -4.1
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 8