2-[2-({19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)propanamido]benzamide

• ChemBase ID: 216953
• Molecular Formular: C28H20N4O4
• Molecular Mass: 476.4828
• Monoisotopic Mass: 476.14845514
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)Nc1c(C(=O)N)cccc1)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)Nc1ccccc1C(=O)N)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C28H20N4O4/c1-15(27(34)31-22-9-5-4-8-20(22)26(29)33)36-16-10-11-23-21(14-16)18-12-13-30-24-17-6-2-3-7-19(17)28(35)32(23)25(18)24/h2-15H,1H3,(H2,29,33)(H,31,34)
• InChIKey: GCMDBJFCWVEPFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)propanamido]benzamide
• IUPAC Traditional name: 2-[2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)propanamido]benzamide

Database IDs

• PubChem SID: 164272863
• PubChem CID: 16407109

CALCULATED PROPERTIES

• Acid pKa: 11.669419
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9282107
• LogD (pH = 7.4): 3.9309874
• Log P: 3.931045
• Molar Refractivity: 134.3597 cm^3
• Polarizability: 54.104927 Å^3
• Polar Surface Area: 116.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds