N-(2-methoxyethyl)-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: 217495
• Molecular Formular: C23H19N3O4
• Molecular Mass: 401.41466
• Monoisotopic Mass: 401.1375561
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCOC)ccn4)cccc3
• Canonical SMILES: COCCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C23H19N3O4/c1-29-11-10-24-20(27)13-30-14-6-7-19-18(12-14)16-8-9-25-21-15-4-2-3-5-17(15)23(28)26(19)22(16)21/h2-9,12H,10-11,13H2,1H3,(H,24,27)
• InChIKey: GAIMSXWOUWAKHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-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-(2-methoxyethyl)-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: 164273405
• PubChem CID: 8016794

CALCULATED PROPERTIES

• Acid pKa: 14.899985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7942413
• LogD (pH = 7.4): 1.7970606
• Log P: 1.7970966
• Molar Refractivity: 110.2725 cm^3
• Polarizability: 46.065823 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