ethyl 2-[(3-{[(2-amino-1,3-thiazol-4-yl)methyl]carbamoyl}phenyl)amino]acetate

• ChemBase ID: 692612
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: n1c(scc1CNC(=O)c1cc(NCC(=O)OCC)ccc1)N
• Canonical SMILES: CCOC(=O)CNc1cccc(c1)C(=O)NCc1csc(n1)N
• InChI: InChI=1S/C15H18N4O3S/c1-2-22-13(20)8-17-11-5-3-4-10(6-11)14(21)18-7-12-9-23-15(16)19-12/h3-6,9,17H,2,7-8H2,1H3,(H2,16,19)(H,18,21)
• InChIKey: YALPQMODJIWQKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3-{[(2-amino-1,3-thiazol-4-yl)methyl]carbamoyl}phenyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(3-{[(2-amino-1,3-thiazol-4-yl)methyl]carbamoyl}phenyl)amino]acetate
• Synonyms: ethyl {[3-({[(2-amino-1,3-thiazol-4-yl)methyl]amino}carbonyl)phenyl]amino}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.881925
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7899301
• LogD (pH = 7.4): 0.82068014
• Log P: 0.8210875
• Molar Refractivity: 89.3017 cm^3
• Polarizability: 32.85653 Å^3
• Polar Surface Area: 106.34 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: 1.04
• LOG S: -2.53
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 8