3-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 790675
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N5O3/c25-18(13-23-14-20-17-6-2-1-5-16(17)19(23)26)22-8-4-10-27-15(11-22)12-24-9-3-7-21-24/h1-3,5-7,9,14-15H,4,8,10-13H2
• InChIKey: BCTCWONCELHXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{2-oxo-2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}quinazolin-4-one
• Synonyms: 3-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.212229
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.19634983
• LogD (pH = 7.4): 0.19760199
• Log P: 0.19761798
• Molar Refractivity: 112.0988 cm^3
• Polarizability: 37.334652 Å^3
• Polar Surface Area: 80.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.58
• LOG S: -2.37
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 4