(1S)-16-oxo-N-phenyl-15-(prop-2-en-1-yl)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide

• ChemBase ID: 193390
• Molecular Formular: C25H26N2O3
• Molecular Mass: 402.48554
• Monoisotopic Mass: 402.1943427
• SMILES: [C@]123N(C(=O)C(C(C2CCCC3)c2c(O1)cccc2)C(=O)Nc1ccccc1)CC=C
• Canonical SMILES: C=CCN1C(=O)C(C(=O)Nc2ccccc2)C2C3[C@]1(CCCC3)Oc1c2cccc1
• InChI: InChI=1S/C25H26N2O3/c1-2-16-27-24(29)22(23(28)26-17-10-4-3-5-11-17)21-18-12-6-7-14-20(18)30-25(27)15-9-8-13-19(21)25/h2-7,10-12,14,19,21-22H,1,8-9,13,15-16H2,(H,26,28)/t19?,21?,22?,25-/m0/s1
• InChIKey: HCKWLIFVKPDIEV-JNEKPGMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-16-oxo-N-phenyl-15-(prop-2-en-1-yl)-2-oxa-15-azatetracyclo[7.5.3.0^1,^1^0.0^3,^8]heptadeca-3,5,7-triene-17-carboxamide
• IUPAC Traditional name: (1S)-16-oxo-N-phenyl-15-(prop-2-en-1-yl)-2-oxa-15-azatetracyclo[7.5.3.0^1,^1^0.0^3,^8]heptadeca-3,5,7-triene-17-carboxamide

Database IDs

• PubChem SID: 164249300
• PubChem CID: 16398082

CALCULATED PROPERTIES

• Acid pKa: 12.718129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.522772
• LogD (pH = 7.4): 4.5227695
• Log P: 4.522772
• Molar Refractivity: 116.1789 cm^3
• Polarizability: 44.513733 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds