3-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-1-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase ID: 547762
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: n1c(oc2c1ccc(c2)NC(=O)NCCN1C(=O)NCC1)SCC
• Canonical SMILES: CCSc1nc2c(o1)cc(cc2)NC(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C15H19N5O3S/c1-2-24-15-19-11-4-3-10(9-12(11)23-15)18-13(21)16-5-7-20-8-6-17-14(20)22/h3-4,9H,2,5-8H2,1H3,(H,17,22)(H2,16,18,21)
• InChIKey: FDLQTZOJDDPIMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-1-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC Traditional name: 3-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-1-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• Synonyms: N-[2-(ethylthio)-1,3-benzoxazol-6-yl]-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.85413
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.97734773
• LogD (pH = 7.4): 0.9773465
• Log P: 0.9773479
• Molar Refractivity: 92.0842 cm^3
• Polarizability: 35.62393 Å^3
• Polar Surface Area: 99.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.95
• LOG S: -3.41
• Polar Surface Area: 99.5 Å^2
• Rotatable Bonds: 6