3-{4-oxo-4-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]butyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 847153
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N1C(C=CC1)C(C)C
• Canonical SMILES: CC(C1C=CCN1C(=O)CCCn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H23N3O2/c1-14(2)17-9-5-12-22(17)18(23)10-6-11-21-13-20-16-8-4-3-7-15(16)19(21)24/h3-5,7-9,13-14,17H,6,10-12H2,1-2H3
• InChIKey: SYDJHWGNWUAAPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-oxo-4-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]butyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[4-(2-isopropyl-2,5-dihydropyrrol-1-yl)-4-oxobutyl]quinazolin-4-one
• Synonyms: 3-[4-(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)-4-oxobutyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2501867
• LogD (pH = 7.4): 2.2522197
• Log P: 2.2522457
• Molar Refractivity: 96.7147 cm^3
• Polarizability: 35.475388 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.84
• LOG S: -3.14
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5