ethyl 2-[(3-{[2-(ethylsulfanyl)ethyl]carbamoyl}phenyl)amino]acetate

• ChemBase ID: 448638
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: C(=O)(c1cc(NCC(=O)OCC)ccc1)NCCSCC
• Canonical SMILES: CCSCCNC(=O)c1cccc(c1)NCC(=O)OCC
• InChI: InChI=1S/C15H22N2O3S/c1-3-20-14(18)11-17-13-7-5-6-12(10-13)15(19)16-8-9-21-4-2/h5-7,10,17H,3-4,8-9,11H2,1-2H3,(H,16,19)
• InChIKey: QMPXRCULDMUPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3-{[2-(ethylsulfanyl)ethyl]carbamoyl}phenyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(3-{[2-(ethylsulfanyl)ethyl]carbamoyl}phenyl)amino]acetate
• Synonyms: ethyl {[3-({[2-(ethylthio)ethyl]amino}carbonyl)phenyl]amino}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.106204
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5464013
• LogD (pH = 7.4): 1.5464244
• Log P: 1.5464247
• Molar Refractivity: 87.7529 cm^3
• Polarizability: 32.87186 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.34
• LOG S: -3.46
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 10