3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea

• ChemBase ID: 581142
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: C1(=O)N(CCNC(=O)Nc2ccc(OCc3sccc3)cc2)CCCO1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1cccs1)NCCN1CCCOC1=O
• InChI: InChI=1S/C18H21N3O4S/c22-17(19-8-10-21-9-2-11-24-18(21)23)20-14-4-6-15(7-5-14)25-13-16-3-1-12-26-16/h1,3-7,12H,2,8-11,13H2,(H2,19,20,22)
• InChIKey: PINKMACZRGKCRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea
• IUPAC Traditional name: 3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea
• Synonyms: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-N'-[4-(2-thienylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.191196
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3340347
• LogD (pH = 7.4): 2.3340347
• Log P: 2.3340347
• Molar Refractivity: 99.2704 cm^3
• Polarizability: 37.553116 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.17
• LOG S: -3.79
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7