7-chloro-3-[2-(oxan-2-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 827481
• Molecular Formular: C15H17ClN2O2
• Molecular Mass: 292.76068
• Monoisotopic Mass: 292.09785547
• SMILES: c1(=O)c2c(ncn1CCC1OCCCC1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)ncn(c2=O)CCC1CCCCO1
• InChI: InChI=1S/C15H17ClN2O2/c16-11-4-5-13-14(9-11)17-10-18(15(13)19)7-6-12-3-1-2-8-20-12/h4-5,9-10,12H,1-3,6-8H2
• InChIKey: FAGNOVWUEIIUET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-[2-(oxan-2-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-chloro-3-[2-(oxan-2-yl)ethyl]quinazolin-4-one
• Synonyms: 7-chloro-3-[2-(tetrahydro-2H-pyran-2-yl)ethyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4753268
• LogD (pH = 7.4): 2.4755769
• Log P: 2.47558
• Molar Refractivity: 80.322 cm^3
• Polarizability: 29.737436 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.46
• LOG S: -3.44
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3