N-cyclopropyl-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide

• ChemBase ID: 214264
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NC1CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NC1CC1
• InChI: InChI=1S/C21H21NO4/c1-11-14-8-16-13-4-2-3-5-17(13)25-19(16)10-18(14)26-21(24)15(11)9-20(23)22-12-6-7-12/h8,10,12H,2-7,9H2,1H3,(H,22,23)
• InChIKey: OMZCGBJEDARHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide
• IUPAC Traditional name: N-cyclopropyl-2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamide

Database IDs

• PubChem SID: 164270174
• PubChem CID: 4869747

CALCULATED PROPERTIES

• Acid pKa: 14.566574
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.860401
• LogD (pH = 7.4): 2.860401
• Log P: 2.860401
• Molar Refractivity: 96.739 cm^3
• Polarizability: 38.080624 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds