ethyl 4-[(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]piperazine-1-carboxylate

• ChemBase ID: 529055
• Molecular Formular: C16H21N5O5
• Molecular Mass: 363.36844
• Monoisotopic Mass: 363.1542688
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1cc2[nH]c(=O)[nH]c2cc1OC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C16H21N5O5/c1-3-26-16(24)21-6-4-20(5-7-21)15(23)19-12-8-10-11(9-13(12)25-2)18-14(22)17-10/h8-9H,3-7H2,1-2H3,(H,19,23)(H2,17,18,22)
• InChIKey: VDGHSMDTLJMXNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(6-methoxy-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)carbamoyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-{[(6-methoxy-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)amino]carbonyl}piperazine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722785
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.38936782
• LogD (pH = 7.4): 0.38934842
• Log P: 0.38936806
• Molar Refractivity: 96.4846 cm^3
• Polarizability: 34.680573 Å^3
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.38
• LOG S: -2.17
• Polar Surface Area: 119.76 Å^2
• Rotatable Bonds: 4