1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[1-(1,3-thiazol-2-yl)propyl]urea

• ChemBase ID: 321436
• Molecular Formular: C17H21ClN4O2S
• Molecular Mass: 380.89224
• Monoisotopic Mass: 380.10737461
• SMILES: C(=O)(Nc1cc(N2CCOCC2)ccc1Cl)NC(c1nccs1)CC
• Canonical SMILES: CCC(c1nccs1)NC(=O)Nc1cc(ccc1Cl)N1CCOCC1
• InChI: InChI=1S/C17H21ClN4O2S/c1-2-14(16-19-5-10-25-16)20-17(23)21-15-11-12(3-4-13(15)18)22-6-8-24-9-7-22/h3-5,10-11,14H,2,6-9H2,1H3,(H2,20,21,23)
• InChIKey: ZRGCCSSJWNWZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[1-(1,3-thiazol-2-yl)propyl]urea
• IUPAC Traditional name: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[1-(1,3-thiazol-2-yl)propyl]urea
• Synonyms: N-(2-chloro-5-morpholin-4-ylphenyl)-N'-[1-(1,3-thiazol-2-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.068074
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1422253
• LogD (pH = 7.4): 3.1423829
• Log P: 3.1423938
• Molar Refractivity: 100.9682 cm^3
• Polarizability: 37.805084 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.14
• LOG S: -4.66
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5