N-(3-methoxyphenyl)-2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

• ChemBase ID: 220290
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C22H23N3O4/c1-28-16-7-5-6-15(12-16)23-21(26)14-29-17-9-10-19-18(13-17)22(27)25-11-4-2-3-8-20(25)24-19/h5-7,9-10,12-13H,2-4,8,11,14H2,1H3,(H,23,26)
• InChIKey: SYUQTGVHEPUEJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-2-({12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

Database IDs

• PubChem SID: 164276200
• PubChem CID: 17572113

CALCULATED PROPERTIES

• Acid pKa: 12.421812
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6945548
• LogD (pH = 7.4): 2.7099948
• Log P: 2.7101996
• Molar Refractivity: 111.6722 cm^3
• Polarizability: 41.14415 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds