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

• ChemBase ID: 608081
• Molecular Formular: C16H19ClN2O
• Molecular Mass: 290.78786
• Monoisotopic Mass: 290.11859092
• SMILES: n1(c(=O)c2c(nc1)c(cc(c2)Cl)C)C1C(C)CCCC1
• Canonical SMILES: CC1CCCCC1n1cnc2c(c1=O)cc(cc2C)Cl
• InChI: InChI=1S/C16H19ClN2O/c1-10-5-3-4-6-14(10)19-9-18-15-11(2)7-12(17)8-13(15)16(19)20/h7-10,14H,3-6H2,1-2H3
• InChIKey: VJTDARSAPJJANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2294936
• LogD (pH = 7.4): 4.230119
• Log P: 4.2301273
• Molar Refractivity: 83.1279 cm^3
• Polarizability: 30.77687 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.32
• LOG S: -5.01
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1