N-[4-(2-hydroxyethyl)phenyl]-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)acetamide

• ChemBase ID: 217064
• Molecular Formular: C28H21N3O4
• Molecular Mass: 463.48404
• Monoisotopic Mass: 463.15320617
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1ccc(cc1)CCO)ccn4)cccc3
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C28H21N3O4/c32-14-12-17-5-7-18(8-6-17)30-25(33)16-35-19-9-10-24-23(15-19)21-11-13-29-26-20-3-1-2-4-22(20)28(34)31(24)27(21)26/h1-11,13,15,32H,12,14,16H2,(H,30,33)
• InChIKey: HQQWPNSJPBLMAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-hydroxyethyl)phenyl]-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)acetamide
• IUPAC Traditional name: N-[4-(2-hydroxyethyl)phenyl]-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)acetamide

Database IDs

• PubChem SID: 164272974
• PubChem CID: 16407198

CALCULATED PROPERTIES

• Acid pKa: 12.63722
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3800967
• LogD (pH = 7.4): 3.3829136
• Log P: 3.382952
• Molar Refractivity: 132.3583 cm^3
• Polarizability: 53.67994 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds