5-[3-(ethoxycarbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-1-carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 512421
• Molecular Formular: C24H25N3O5
• Molecular Mass: 435.4724
• Monoisotopic Mass: 435.17942092
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1CC(C(=O)OCC)(C/C=C/c3ccccc3)CCC1)cc2)[O-]
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc2c(c1)no[n+]2[O-])C/C=C/c1ccccc1
• InChI: InChI=1S/C24H25N3O5/c1-2-31-23(29)24(13-6-10-18-8-4-3-5-9-18)14-7-15-26(17-24)22(28)19-11-12-21-20(16-19)25-32-27(21)30/h3-6,8-12,16H,2,7,13-15,17H2,1H3/b10-6+
• InChIKey: VWUAFQXMNDWGJX-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(ethoxycarbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-1-carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-[3-(ethoxycarbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-1-carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: ethyl 1-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]-3-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0235
• LogD (pH = 7.4): 3.0235
• Log P: 3.0235
• Molar Refractivity: 142.0703 cm^3
• Polarizability: 46.018562 Å^3
• Polar Surface Area: 99.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.92
• LOG S: -4.18
• Polar Surface Area: 99.58 Å^2
• Rotatable Bonds: 5