methyl 4-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)carbamoyl]piperazine-1-carboxylate

• ChemBase ID: 570035
• Molecular Formular: C18H22ClN3O4
• Molecular Mass: 379.83798
• Monoisotopic Mass: 379.12988388
• SMILES: c12c(oc(c1C)CC)c(cc(NC(=O)N1CCN(C(=O)OC)CC1)c2)Cl
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1cc(Cl)c2c(c1)c(C)c(o2)CC
• InChI: InChI=1S/C18H22ClN3O4/c1-4-15-11(2)13-9-12(10-14(19)16(13)26-15)20-17(23)21-5-7-22(8-6-21)18(24)25-3/h9-10H,4-8H2,1-3H3,(H,20,23)
• InChIKey: ZFDBCUYTJLTQOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)carbamoyl]piperazine-1-carboxylate
• IUPAC Traditional name: methyl 4-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)carbamoyl]piperazine-1-carboxylate
• Synonyms: methyl 4-{[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)amino]carbonyl}piperazine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.836333
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.016741
• LogD (pH = 7.4): 3.0167396
• Log P: 3.016741
• Molar Refractivity: 99.6968 cm^3
• Polarizability: 38.414062 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -4.73
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3