N-[(4-methoxyphenyl)methyl]-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: 217075
• Molecular Formular: C28H21N3O4
• Molecular Mass: 463.48404
• Monoisotopic Mass: 463.15320617
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCc1ccc(cc1)OC)ccn4)cccc3
• Canonical SMILES: COc1ccc(cc1)CNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C28H21N3O4/c1-34-18-8-6-17(7-9-18)15-30-25(32)16-35-19-10-11-24-23(14-19)21-12-13-29-26-20-4-2-3-5-22(20)28(33)31(24)27(21)26/h2-14H,15-16H2,1H3,(H,30,32)
• InChIKey: KAUDMAXZWUYCHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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: 164272985
• PubChem CID: 16407206

CALCULATED PROPERTIES

• Acid pKa: 14.0531845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4080186
• LogD (pH = 7.4): 3.410838
• Log P: 3.4108741
• Molar Refractivity: 130.3048 cm^3
• Polarizability: 53.83012 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds