N-(4-hydroxyphenyl)-2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

• ChemBase ID: 220311
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)Nc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1ccc(cc1)O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C21H21N3O4/c25-15-7-5-14(6-8-15)22-20(26)13-28-16-9-10-18-17(12-16)21(27)24-11-3-1-2-4-19(24)23-18/h5-10,12,25H,1-4,11,13H2,(H,22,26)
• InChIKey: SEJMVRKJTPRMOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)-2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide
• IUPAC Traditional name: N-(4-hydroxyphenyl)-2-({12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

Database IDs

• PubChem SID: 164276221
• PubChem CID: 17572133

CALCULATED PROPERTIES

• Acid pKa: 9.4362755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5486157
• LogD (pH = 7.4): 2.5601563
• Log P: 2.5643055
• Molar Refractivity: 107.1899 cm^3
• Polarizability: 39.23691 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds