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

• ChemBase ID: 220107
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)Nc1cc(O)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C21H21N3O4/c25-15-6-4-5-14(11-15)22-20(26)13-28-16-8-9-18-17(12-16)21(27)24-10-3-1-2-7-19(24)23-18/h4-6,8-9,11-12,25H,1-3,7,10,13H2,(H,22,26)
• InChIKey: ZPADRRINVVTRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276017
• PubChem CID: 17571957

CALCULATED PROPERTIES

• Acid pKa: 9.231775
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5485888
• LogD (pH = 7.4): 2.5578008
• Log P: 2.5643055
• Molar Refractivity: 107.1899 cm^3
• Polarizability: 39.237682 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