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

• ChemBase ID: 200522
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: c1(n(c(=O)c2c(n1)cccc2)CCCO)/C=C/1\C(=O)N(c2c1cccc2)C
• Canonical SMILES: OCCCn1c(/C=C/2\C(=O)N(c3c2cccc3)C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C21H19N3O3/c1-23-18-10-5-3-7-14(18)16(20(23)26)13-19-22-17-9-4-2-8-15(17)21(27)24(19)11-6-12-25/h2-5,7-10,13,25H,6,11-12H2,1H3/b16-13-
• InChIKey: KOTYTERACLWGKP-SSZFMOIBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256432
• PubChem CID: 5732722

CALCULATED PROPERTIES

• Acid pKa: 15.931704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5424645
• LogD (pH = 7.4): 1.5426137
• Log P: 1.5426157
• Molar Refractivity: 105.1949 cm^3
• Polarizability: 38.378307 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds