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

• ChemBase ID: 191617
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: [C@]123NC(=O)C(C(=O)Nc4c(ccc(c4)C)C)C(C2CCCC3)c2c(O1)cccc2
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)C1C(=O)N[C@@]23C(C1c1ccccc1O3)CCCC2)C
• InChI: InChI=1S/C24H26N2O3/c1-14-10-11-15(2)18(13-14)25-22(27)21-20-16-7-3-4-9-19(16)29-24(26-23(21)28)12-6-5-8-17(20)24/h3-4,7,9-11,13,17,20-21H,5-6,8,12H2,1-2H3,(H,25,27)(H,26,28)/t17?,20?,21?,24-/m0/s1
• InChIKey: VCNRGLNHTJJNCG-LRRBQKGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-N-(2,5-dimethylphenyl)-16-oxo-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)-N-(2,5-dimethylphenyl)-16-oxo-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: 164247527
• PubChem CID: 16397693

CALCULATED PROPERTIES

• Acid pKa: 10.627377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5946856
• LogD (pH = 7.4): 4.5944605
• Log P: 4.5946884
• Molar Refractivity: 112.2019 cm^3
• Polarizability: 42.758812 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds