N-[3-(1H-imidazol-1-yl)propyl]-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: 213930
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCCn1cncc1
• InChI: InChI=1S/C25H27N3O4/c1-16-17(7-8-24(29)27-9-4-11-28-12-10-26-15-28)25(30)32-22-14-23-20(13-19(16)22)18-5-2-3-6-21(18)31-23/h10,12-15H,2-9,11H2,1H3,(H,27,29)
• InChIKey: POMGXFJJUDSWMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-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-[3-(imidazol-1-yl)propyl]-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: 164269840
• PubChem CID: 4869155

CALCULATED PROPERTIES

• Acid pKa: 15.093974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2734544
• LogD (pH = 7.4): 2.7376263
• Log P: 2.8062916
• Molar Refractivity: 120.9347 cm^3
• Polarizability: 47.06051 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds