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

• ChemBase ID: 191662
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: [C@]123NC(=O)C(C(=O)Nc4ccccc4)C(C2CCCC3)c2c(O1)cccc2
• Canonical SMILES: O=C(C1C(=O)N[C@@]23C(C1c1ccccc1O3)CCCC2)Nc1ccccc1
• InChI: InChI=1S/C22H22N2O3/c25-20(23-14-8-2-1-3-9-14)19-18-15-10-4-5-12-17(15)27-22(24-21(19)26)13-7-6-11-16(18)22/h1-5,8-10,12,16,18-19H,6-7,11,13H2,(H,23,25)(H,24,26)/t16?,18?,19?,22-/m0/s1
• InChIKey: ZAHARZWUPRFYDC-YZAQVJAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-16-oxo-N-phenyl-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-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: 164247572
• PubChem CID: 16397703

CALCULATED PROPERTIES

• Acid pKa: 10.498841
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.567842
• LogD (pH = 7.4): 3.5675392
• Log P: 3.5678458
• Molar Refractivity: 102.1195 cm^3
• Polarizability: 39.230824 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds