1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate

• ChemBase ID: 189103
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: C12=Nc3c(CN1CCC2OC(=O)Nc1cc2c(OCCO2)cc1)cccc3
• Canonical SMILES: O=C(OC1CCN2C1=Nc1ccccc1C2)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H19N3O4/c24-20(21-14-5-6-16-18(11-14)26-10-9-25-16)27-17-7-8-23-12-13-3-1-2-4-15(13)22-19(17)23/h1-6,11,17H,7-10,12H2,(H,21,24)
• InChIKey: ODYRDHIUTSXMLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
• IUPAC Traditional name: 1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate

Database IDs

• PubChem SID: 164245013
• PubChem CID: 3758740

CALCULATED PROPERTIES

• Acid pKa: 13.069793
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0820822
• LogD (pH = 7.4): 2.3198242
• Log P: 2.5245497
• Molar Refractivity: 101.5421 cm^3
• Polarizability: 37.573227 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds