3-(3-hydroxypropyl)-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 188222
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCCO
• Canonical SMILES: OCCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C12H14N2O2/c1-9-13-11-6-3-2-5-10(11)12(16)14(9)7-4-8-15/h2-3,5-6,15H,4,7-8H2,1H3
• InChIKey: SKYBQLOFXJZRTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxypropyl)-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(3-hydroxypropyl)-2-methylquinazolin-4-one

Database IDs

• PubChem SID: 164244132
• PubChem CID: 2894534

CALCULATED PROPERTIES

• Acid pKa: 15.931719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36380383
• LogD (pH = 7.4): 0.36693424
• Log P: 0.3669743
• Molar Refractivity: 63.4443 cm^3
• Polarizability: 22.973003 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds