ethyl 2-({3-[(1H-imidazol-2-ylmethyl)carbamoyl]phenyl}amino)acetate

• ChemBase ID: 847785
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: n1c([nH]cc1)CNC(=O)c1cc(NCC(=O)OCC)ccc1
• Canonical SMILES: CCOC(=O)CNc1cccc(c1)C(=O)NCc1[nH]ccn1
• InChI: InChI=1S/C15H18N4O3/c1-2-22-14(20)10-18-12-5-3-4-11(8-12)15(21)19-9-13-16-6-7-17-13/h3-8,18H,2,9-10H2,1H3,(H,16,17)(H,19,21)
• InChIKey: XJXBUNLSIFQMTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({3-[(1H-imidazol-2-ylmethyl)carbamoyl]phenyl}amino)acetate
• IUPAC Traditional name: ethyl 2-({3-[(1H-imidazol-2-ylmethyl)carbamoyl]phenyl}amino)acetate
• Synonyms: ethyl [(3-{[(1H-imidazol-2-ylmethyl)amino]carbonyl}phenyl)amino]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6114645
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.45312318
• LogD (pH = 7.4): 0.1551719
• Log P: 0.18019517
• Molar Refractivity: 82.7236 cm^3
• Polarizability: 30.720552 Å^3
• Polar Surface Area: 96.11 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: 0.78
• LOG S: -2.08
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 8