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

• ChemBase ID: 220099
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C24H27N3O4/c1-30-21-8-5-4-7-17(21)12-13-25-23(28)16-31-18-10-11-20-19(15-18)24(29)27-14-6-2-3-9-22(27)26-20/h4-5,7-8,10-11,15H,2-3,6,9,12-14,16H2,1H3,(H,25,28)
• InChIKey: LTRJFVPWHXKXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276009
• PubChem CID: 17571951

CALCULATED PROPERTIES

• Acid pKa: 14.491757
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6901188
• LogD (pH = 7.4): 2.7055647
• Log P: 2.7057655
• Molar Refractivity: 119.4814 cm^3
• Polarizability: 44.82987 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds