N-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 222609
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: n1(c(nc2c(c1=O)cccc2)C(=O)NCCc1c[nH]c2c1cccc2)CCOC
• Canonical SMILES: COCCn1c(nc2c(c1=O)cccc2)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O3/c1-29-13-12-26-20(25-19-9-5-3-7-17(19)22(26)28)21(27)23-11-10-15-14-24-18-8-4-2-6-16(15)18/h2-9,14,24H,10-13H2,1H3,(H,23,27)
• InChIKey: YQHMACVMJUHESO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-4-oxoquinazoline-2-carboxamide

Database IDs

• PubChem SID: 164278519
• PubChem CID: 39378287

CALCULATED PROPERTIES

• Acid pKa: 14.515922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4383645
• LogD (pH = 7.4): 2.438365
• Log P: 2.438365
• Molar Refractivity: 112.298 cm^3
• Polarizability: 42.7203 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds