N-(4-methoxyphenyl)-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: 217384
• Molecular Formular: C27H19N3O4
• Molecular Mass: 449.45746
• Monoisotopic Mass: 449.1375561
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1ccc(cc1)OC)ccn4)cccc3
• Canonical SMILES: COc1ccc(cc1)NC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C27H19N3O4/c1-33-17-8-6-16(7-9-17)29-24(31)15-34-18-10-11-23-22(14-18)20-12-13-28-25-19-4-2-3-5-21(19)27(32)30(23)26(20)25/h2-14H,15H2,1H3,(H,29,31)
• InChIKey: QCBOJCWAAGNZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-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)-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: 164273294
• PubChem CID: 16407432

CALCULATED PROPERTIES

• Acid pKa: 12.709365
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.701114
• LogD (pH = 7.4): 3.703931
• Log P: 3.7039692
• Molar Refractivity: 127.2506 cm^3
• Polarizability: 51.973995 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds