N-cyclopropyl-3-{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}propanamide

• ChemBase ID: 214680
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C22H23NO4/c1-12-14(8-9-21(24)23-13-6-7-13)22(25)27-19-11-20-17(10-16(12)19)15-4-2-3-5-18(15)26-20/h10-11,13H,2-9H2,1H3,(H,23,24)
• InChIKey: XIVHFMKVYGEDJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{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}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{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}propanamide

Database IDs

• PubChem SID: 164270590
• PubChem CID: 4968058

CALCULATED PROPERTIES

• Acid pKa: 14.951972
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3049688
• LogD (pH = 7.4): 3.3049695
• Log P: 3.3049695
• Molar Refractivity: 101.34 cm^3
• Polarizability: 39.92171 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds