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)-N-(4-phenylbutan-2-yl)acetamide

• ChemBase ID: 216931
• Molecular Formular: C30H25N3O3
• Molecular Mass: 475.5378
• Monoisotopic Mass: 475.18959168
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NC(CCc1ccccc1)C)ccn4)cccc3
• Canonical SMILES: CC(NC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)CCc1ccccc1
• InChI: InChI=1S/C30H25N3O3/c1-19(11-12-20-7-3-2-4-8-20)32-27(34)18-36-21-13-14-26-25(17-21)23-15-16-31-28-22-9-5-6-10-24(22)30(35)33(26)29(23)28/h2-10,13-17,19H,11-12,18H2,1H3,(H,32,34)
• InChIKey: ONZQYXYHVKHIKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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)-N-(4-phenylbutan-2-yl)acetamide
• IUPAC Traditional name: 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)-N-(4-phenylbutan-2-yl)acetamide

Database IDs

• PubChem SID: 164272841
• PubChem CID: 16407094

CALCULATED PROPERTIES

• Acid pKa: 15.086867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7154946
• LogD (pH = 7.4): 4.718314
• Log P: 4.7183504
• Molar Refractivity: 137.6164 cm^3
• Polarizability: 56.896137 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds