N-[2-(4-hydroxyphenyl)ethyl]-12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide

• ChemBase ID: 222663
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)NCCc1ccc(cc1)O)cc3
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C22H23N3O3/c26-17-8-5-15(6-9-17)11-12-23-21(27)16-7-10-18-19(14-16)24-20-4-2-1-3-13-25(20)22(18)28/h5-10,14,26H,1-4,11-13H2,(H,23,27)
• InChIKey: QXGCELQNCCVYTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-hydroxyphenyl)ethyl]-12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide
• IUPAC Traditional name: N-[2-(4-hydroxyphenyl)ethyl]-12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazoline-3-carboxamide

Database IDs

• PubChem SID: 164278573
• PubChem CID: 39378362

CALCULATED PROPERTIES

• Acid pKa: 9.504572
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8966684
• LogD (pH = 7.4): 2.8937564
• Log P: 2.8971422
• Molar Refractivity: 109.7075 cm^3
• Polarizability: 40.177032 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds