N-(butan-2-yl)-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: 216820
• Molecular Formular: C24H21N3O3
• Molecular Mass: 399.44184
• Monoisotopic Mass: 399.15829155
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NC(CC)C)ccn4)cccc3
• Canonical SMILES: CCC(NC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C24H21N3O3/c1-3-14(2)26-21(28)13-30-15-8-9-20-19(12-15)17-10-11-25-22-16-6-4-5-7-18(16)24(29)27(20)23(17)22/h4-12,14H,3,13H2,1-2H3,(H,26,28)
• InChIKey: BNNZZLGTCPGWHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-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: 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-(sec-butyl)acetamide

Database IDs

• PubChem SID: 164272730
• PubChem CID: 16407014

CALCULATED PROPERTIES

• Acid pKa: 15.015999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1371222
• LogD (pH = 7.4): 3.1399415
• Log P: 3.1399775
• Molar Refractivity: 112.9204 cm^3
• Polarizability: 47.257442 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds