N-(furan-2-ylmethyl)-3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide

• ChemBase ID: 227860
• Molecular Formular: C26H22N4O3
• Molecular Mass: 438.47788
• Monoisotopic Mass: 438.16919058
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NCc1occc1
• Canonical SMILES: O=C(CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2)NCc1ccco1
• InChI: InChI=1S/C26H22N4O3/c31-23(27-16-17-6-5-15-33-17)12-14-29-22-10-4-2-7-18(22)19-11-13-30-25(24(19)29)28-21-9-3-1-8-20(21)26(30)32/h1-10,15H,11-14,16H2,(H,27,31)
• InChIKey: GVDFDCKHEZFSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide

Database IDs

• PubChem SID: 164283770
• PubChem CID: 71754978

CALCULATED PROPERTIES

• Acid pKa: 13.481698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0498924
• LogD (pH = 7.4): 3.0500655
• Log P: 3.050068
• Molar Refractivity: 126.6338 cm^3
• Polarizability: 47.7456 Å^3
• Polar Surface Area: 79.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds