N-(3-methoxypropyl)-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: 217006
• Molecular Formular: C24H21N3O4
• Molecular Mass: 415.44124
• Monoisotopic Mass: 415.15320617
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCCOC)ccn4)cccc3
• Canonical SMILES: COCCCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C24H21N3O4/c1-30-12-4-10-25-21(28)14-31-15-7-8-20-19(13-15)17-9-11-26-22-16-5-2-3-6-18(16)24(29)27(20)23(17)22/h2-3,5-9,11,13H,4,10,12,14H2,1H3,(H,25,28)
• InChIKey: UNMCGTYZXLFOFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-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-(3-methoxypropyl)-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: 164272916
• PubChem CID: 16407149

CALCULATED PROPERTIES

• Acid pKa: 15.03431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.854201
• LogD (pH = 7.4): 1.8570204
• Log P: 1.8570564
• Molar Refractivity: 115.1379 cm^3
• Polarizability: 47.911728 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds