ethyl 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate

• ChemBase ID: 619880
• Molecular Formular: C19H22ClNO4
• Molecular Mass: 363.83528
• Monoisotopic Mass: 363.12373587
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)c(c2c(o1)c(cc(c2)C)Cl)C
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1oc2c(c1C)cc(cc2Cl)C
• InChI: InChI=1S/C19H22ClNO4/c1-4-24-19(23)15-7-5-6-8-21(15)18(22)16-12(3)13-9-11(2)10-14(20)17(13)25-16/h9-10,15H,4-8H2,1-3H3
• InChIKey: ATDSEURTUZRFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-2-carboxylate
• Synonyms: ethyl 1-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.024258
• LogD (pH = 7.4): 4.024258
• Log P: 4.024258
• Molar Refractivity: 96.0252 cm^3
• Polarizability: 37.758484 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.88
• LOG S: -5.44
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 2