N-(1H-indol-5-yl)-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase ID: 223105
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H18N4O2/c25-19(23-15-7-8-17-14(12-15)9-10-21-17)6-3-11-24-13-22-18-5-2-1-4-16(18)20(24)26/h1-2,4-5,7-10,12-13,21H,3,6,11H2,(H,23,25)
• InChIKey: NXRSDBRNEVFHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-4-(4-oxoquinazolin-3-yl)butanamide

Database IDs

• PubChem SID: 164279015
• PubChem CID: 45490696

CALCULATED PROPERTIES

• Acid pKa: 13.953034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4830804
• LogD (pH = 7.4): 2.485113
• Log P: 2.485139
• Molar Refractivity: 102.6989 cm^3
• Polarizability: 38.338604 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds