3-(3-hydroxypropyl)-2-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 188681
• Molecular Formular: C20H17N3O3
• Molecular Mass: 347.36728
• Monoisotopic Mass: 347.12699142
• SMILES: c1(n(c(=O)c2c(n1)cccc2)CCCO)/C=C/1\C(=O)Nc2c1cccc2
• Canonical SMILES: OCCCn1c(/C=C/2\C(=O)Nc3c2cccc3)nc2c(c1=O)cccc2
• InChI: InChI=1S/C20H17N3O3/c24-11-5-10-23-18(21-17-9-4-2-7-14(17)20(23)26)12-15-13-6-1-3-8-16(13)22-19(15)25/h1-4,6-9,12,24H,5,10-11H2,(H,22,25)/b15-12-
• InChIKey: MRUIHJWMAQHOGS-QINSGFPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxypropyl)-2-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(3-hydroxypropyl)-2-{[(3Z)-2-oxo-1H-indol-3-ylidene]methyl}quinazolin-4-one

Database IDs

• PubChem SID: 164244591
• PubChem CID: 5729976

CALCULATED PROPERTIES

• Acid pKa: 11.265951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6783962
• LogD (pH = 7.4): 1.6784915
• Log P: 1.6785495
• Molar Refractivity: 102.079 cm^3
• Polarizability: 36.540047 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds