6-[2-(3-hydroxypropyl)-1H-1,3-benzodiazol-1-yl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 476378
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: n1(c(nc2c1cccc2)CCCO)c1cc2c(=O)[nH]cnc2cc1
• Canonical SMILES: OCCCc1nc2c(n1c1ccc3c(c1)c(=O)[nH]cn3)cccc2
• InChI: InChI=1S/C18H16N4O2/c23-9-3-6-17-21-15-4-1-2-5-16(15)22(17)12-7-8-14-13(10-12)18(24)20-11-19-14/h1-2,4-5,7-8,10-11,23H,3,6,9H2,(H,19,20,24)
• InChIKey: DVOKNCNEBIWXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(3-hydroxypropyl)-1H-1,3-benzodiazol-1-yl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-[2-(3-hydroxypropyl)-1,3-benzodiazol-1-yl]-3H-quinazolin-4-one
• Synonyms: 6-[2-(3-hydroxypropyl)-1H-benzimidazol-1-yl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.201798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2815844
• LogD (pH = 7.4): 1.7170776
• Log P: 1.7241251
• Molar Refractivity: 102.4008 cm^3
• Polarizability: 35.63459 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -2.4
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4