N-[3-(1H-imidazol-1-yl)propyl]-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: 214213
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCCn1cncc1
• InChI: InChI=1S/C24H25N3O4/c1-15-17-11-19-16-5-2-3-6-20(16)30-22(19)13-21(17)31-24(29)18(15)12-23(28)26-7-4-9-27-10-8-25-14-27/h8,10-11,13-14H,2-7,9,12H2,1H3,(H,26,28)
• InChIKey: LAPGNXURBWNAGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-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-[3-(imidazol-1-yl)propyl]-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: 164270123
• PubChem CID: 4869657

CALCULATED PROPERTIES

• Acid pKa: 14.652106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8288867
• LogD (pH = 7.4): 2.2930577
• Log P: 2.361723
• Molar Refractivity: 116.3337 cm^3
• Polarizability: 45.21997 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds