2-ethyl-N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)butanamide

• ChemBase ID: 226503
• Molecular Formular: C27H32N2O5
• Molecular Mass: 464.55338
• Monoisotopic Mass: 464.23112213
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc(NC(=O)C(CC)CC)c(cc1)C
• Canonical SMILES: CCC(C(=O)Nc1cc(ccc1C)C(=O)C1=Cc2c(CCN1C)cc1c(c2OC)OCO1)CC
• InChI: InChI=1S/C27H32N2O5/c1-6-17(7-2)27(31)28-21-12-19(9-8-16(21)3)24(30)22-14-20-18(10-11-29(22)4)13-23-26(25(20)32-5)34-15-33-23/h8-9,12-14,17H,6-7,10-11,15H2,1-5H3,(H,28,31)
• InChIKey: KOKALZWPGQPMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)butanamide
• IUPAC Traditional name: 2-ethyl-N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)butanamide

Database IDs

• PubChem SID: 164282413
• PubChem CID: 71753668

CALCULATED PROPERTIES

• Acid pKa: 13.823081
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.9346104
• LogD (pH = 7.4): 4.9392967
• Log P: 4.939357
• Molar Refractivity: 134.4185 cm^3
• Polarizability: 50.17894 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds