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

• ChemBase ID: 862593
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: n1c(scc1CCCNC(=O)Nc1ccc(OCC2OCCC2)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCO1)NCCCc1csc(n1)N
• InChI: InChI=1S/C18H24N4O3S/c19-17-21-14(12-26-17)3-1-9-20-18(23)22-13-5-7-15(8-6-13)25-11-16-4-2-10-24-16/h5-8,12,16H,1-4,9-11H2,(H2,19,21)(H2,20,22,23)
• InChIKey: IOMHQJHWZNDFRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.208944
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1454618
• LogD (pH = 7.4): 2.2068942
• Log P: 2.2077403
• Molar Refractivity: 102.1392 cm^3
• Polarizability: 38.422207 Å^3
• Polar Surface Area: 98.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.37
• LOG S: -3.12
• Polar Surface Area: 98.5 Å^2
• Rotatable Bonds: 8