ethyl 3-[({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)amino]propanoate

• ChemBase ID: 528135
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: C(=O)(N1CCC2(Oc3c(C=C2)cccc3)CCC1)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C20H26N2O4/c1-2-25-18(23)9-13-21-19(24)22-14-5-10-20(12-15-22)11-8-16-6-3-4-7-17(16)26-20/h3-4,6-8,11H,2,5,9-10,12-15H2,1H3,(H,21,24)
• InChIKey: LQXMRDBFXNAHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)amino]propanoate
• IUPAC Traditional name: ethyl 3-({spiro[azepane-4,2'-chromene]-1-yl}carbonylamino)propanoate
• Synonyms: ethyl 3-[(1H-spiro[azepane-4,2'-chromen]-1-ylcarbonyl)amino]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1099
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9793777
• LogD (pH = 7.4): 1.979378
• Log P: 1.979378
• Molar Refractivity: 99.526 cm^3
• Polarizability: 38.28145 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -4.75
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5