3-(2-{[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]amino}propyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 631306
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(NCc1nc(no1)C1CCCCC1)C
• Canonical SMILES: CC(Cn1cnc2c(c1=O)cccc2)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C20H25N5O2/c1-14(12-25-13-22-17-10-6-5-9-16(17)20(25)26)21-11-18-23-19(24-27-18)15-7-3-2-4-8-15/h5-6,9-10,13-15,21H,2-4,7-8,11-12H2,1H3
• InChIKey: WAQIGLPCVFHEBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]amino}propyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-{[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]amino}propyl)quinazolin-4-one
• Synonyms: 3-(2-{[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]amino}propyl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9255648
• LogD (pH = 7.4): 2.949535
• Log P: 3.0061607
• Molar Refractivity: 105.3216 cm^3
• Polarizability: 38.830612 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.75
• LOG S: -4.23
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6