6-chloro-3-(3-hydroxy-2,2-dimethylpropyl)-8-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 462771
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: c12c(=O)n(cnc1c(cc(c2)Cl)C)CC(CO)(C)C
• Canonical SMILES: OCC(Cn1cnc2c(c1=O)cc(cc2C)Cl)(C)C
• InChI: InChI=1S/C14H17ClN2O2/c1-9-4-10(15)5-11-12(9)16-8-17(13(11)19)6-14(2,3)7-18/h4-5,8,18H,6-7H2,1-3H3
• InChIKey: UGBRWBLPMLWXRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(3-hydroxy-2,2-dimethylpropyl)-8-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-chloro-3-(3-hydroxy-2,2-dimethylpropyl)-8-methylquinazolin-4-one
• Synonyms: 6-chloro-3-(3-hydroxy-2,2-dimethylpropyl)-8-methylquinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.086712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4068148
• LogD (pH = 7.4): 2.4074092
• Log P: 2.4074168
• Molar Refractivity: 77.5591 cm^3
• Polarizability: 28.470985 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -3.16
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3