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

• ChemBase ID: 226044
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCC1CCOCC1
• Canonical SMILES: O=C(COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1)NCC1CCOCC1
• InChI: InChI=1S/C21H27N3O4/c25-20(22-13-15-7-10-27-11-8-15)14-28-16-5-6-18-17(12-16)21(26)24-9-3-1-2-4-19(24)23-18/h5-6,12,15H,1-4,7-11,13-14H2,(H,22,25)
• InChIKey: JNZUUAXYBNRKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281954
• PubChem CID: 71692028

CALCULATED PROPERTIES

• Acid pKa: 14.510339
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2564425
• LogD (pH = 7.4): 1.2718885
• Log P: 1.2720892
• Molar Refractivity: 106.9441 cm^3
• Polarizability: 40.074577 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