N-(3-methylbutyl)-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)propanamide

• ChemBase ID: 217419
• Molecular Formular: C26H25N3O3
• Molecular Mass: 427.495
• Monoisotopic Mass: 427.18959168
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCC(C)C)C)ccn4)cccc3
• Canonical SMILES: CC(CCNC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C)C
• InChI: InChI=1S/C26H25N3O3/c1-15(2)10-12-28-25(30)16(3)32-17-8-9-22-21(14-17)19-11-13-27-23-18-6-4-5-7-20(18)26(31)29(22)24(19)23/h4-9,11,13-16H,10,12H2,1-3H3,(H,28,30)
• InChIKey: QIOBJSUZTMFSJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutyl)-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)propanamide
• IUPAC Traditional name: N-(3-methylbutyl)-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)propanamide

Database IDs

• PubChem SID: 164273329
• PubChem CID: 16407458

CALCULATED PROPERTIES

• Acid pKa: 15.168326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0209203
• LogD (pH = 7.4): 4.023719
• Log P: 4.0237546
• Molar Refractivity: 122.1451 cm^3
• Polarizability: 50.95086 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds