3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-[3-(propan-2-yloxy)phenyl]urea

• ChemBase ID: 770127
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: n1c(scc1CCCNC(=O)Nc1cc(OC(C)C)ccc1)N
• Canonical SMILES: O=C(Nc1cccc(c1)OC(C)C)NCCCc1csc(n1)N
• InChI: InChI=1S/C16H22N4O2S/c1-11(2)22-14-7-3-5-12(9-14)20-16(21)18-8-4-6-13-10-23-15(17)19-13/h3,5,7,9-11H,4,6,8H2,1-2H3,(H2,17,19)(H2,18,20,21)
• InChIKey: UEMKETPLKZGJTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-[3-(propan-2-yloxy)phenyl]urea
• IUPAC Traditional name: 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(3-isopropoxyphenyl)urea
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-N'-(3-isopropoxyphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.159025
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5002556
• LogD (pH = 7.4): 2.5616875
• Log P: 2.562534
• Molar Refractivity: 93.0519 cm^3
• Polarizability: 34.75171 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.99
• LOG S: -4.19
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 7