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

• ChemBase ID: 220253
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C18H23N3O4/c22-10-4-8-19-17(23)12-25-13-6-7-15-14(11-13)18(24)21-9-3-1-2-5-16(21)20-15/h6-7,11,22H,1-5,8-10,12H2,(H,19,23)
• InChIKey: ZHEMEHYOUDWYMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276163
• PubChem CID: 17572076

CALCULATED PROPERTIES

• Acid pKa: 14.3689375
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2045134
• LogD (pH = 7.4): 0.21995935
• Log P: 0.22016008
• Molar Refractivity: 94.8083 cm^3
• Polarizability: 35.2214 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds