4-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-(oxolan-2-ylmethyl)-N-propylbutanamide

• ChemBase ID: 846405
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)CCCn1cnc2c(c1=O)cccc2)CC1CCCO1
• InChI: InChI=1S/C20H27N3O3/c1-2-11-22(14-16-7-6-13-26-16)19(24)10-5-12-23-15-21-18-9-4-3-8-17(18)20(23)25/h3-4,8-9,15-16H,2,5-7,10-14H2,1H3
• InChIKey: CEZVTSNRIRVNKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-(oxolan-2-ylmethyl)-N-propylbutanamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-4-(4-oxoquinazolin-3-yl)-N-propylbutanamide
• Synonyms: 4-(4-oxoquinazolin-3(4H)-yl)-N-propyl-N-(tetrahydrofuran-2-ylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.8883451
• LogD (pH = 7.4): 1.890378
• Log P: 1.890404
• Molar Refractivity: 102.478 cm^3
• Polarizability: 38.262054 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

供应商提供(Chembridge)

• Log P: 2.41
• LOG S: -3.86
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 0