(1S)-N,N-diethyl-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-triene-17-carboxamide

• ChemBase ID: 193131
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: C1(C(=O)N[C@@]23Oc4c(C1C2CCCC3)cccc4)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1C(=O)N[C@@]23C(C1c1ccccc1O3)CCCC2)CC
• InChI: InChI=1S/C20H26N2O3/c1-3-22(4-2)19(24)17-16-13-9-5-6-11-15(13)25-20(21-18(17)23)12-8-7-10-14(16)20/h5-6,9,11,14,16-17H,3-4,7-8,10,12H2,1-2H3,(H,21,23)/t14?,16?,17?,20-/m0/s1
• InChIKey: JSJFBZNXGZNREY-PHQZTZODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-N,N-diethyl-16-oxo-2-oxa-15-azatetracyclo[7.5.3.0^1,^1^0.0^3,^8]heptadeca-3(8),4,6-triene-17-carboxamide
• IUPAC Traditional name: (1S)-N,N-diethyl-16-oxo-2-oxa-15-azatetracyclo[7.5.3.0^1,^1^0.0^3,^8]heptadeca-3(8),4,6-triene-17-carboxamide

Database IDs

• PubChem SID: 164249041
• PubChem CID: 16398009

CALCULATED PROPERTIES

• Acid pKa: 10.670818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4875667
• LogD (pH = 7.4): 2.4873624
• Log P: 2.4875693
• Molar Refractivity: 94.955 cm^3
• Polarizability: 37.019295 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds