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)cyclopropanecarboxamide

• ChemBase ID: 226744
• Molecular Formular: C25H26N2O5
• Molecular Mass: 434.48434
• Monoisotopic Mass: 434.18417194
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc(NC(=O)C2CC2)c(cc1)C
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(c(c1)NC(=O)C1CC1)C
• InChI: InChI=1S/C25H26N2O5/c1-14-4-5-17(10-19(14)26-25(29)15-6-7-15)22(28)20-12-18-16(8-9-27(20)2)11-21-24(23(18)30-3)32-13-31-21/h4-5,10-12,15H,6-9,13H2,1-3H3,(H,26,29)
• InChIKey: RTTMYCWKMZVBTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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)cyclopropanecarboxamide
• IUPAC Traditional name: 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)cyclopropanecarboxamide

Database IDs

• PubChem SID: 164282654
• PubChem CID: 71753897

CALCULATED PROPERTIES

• Acid pKa: 13.8221855
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5817473
• LogD (pH = 7.4): 3.5864334
• Log P: 3.5864937
• Molar Refractivity: 123.4143 cm^3
• Polarizability: 45.777775 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds