3-{2-oxo-2-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 543842
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1c(onc1C(C)C)[C@H]1N(C(=O)Cn2c(=O)c3c(nc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N5O3/c1-12(2)17-21-18(27-22-17)15-8-5-9-24(15)16(25)10-23-11-20-14-7-4-3-6-13(14)19(23)26/h3-4,6-7,11-12,15H,5,8-10H2,1-2H3/t15-/m0/s1
• InChIKey: LSVXJEXSKDMQNB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{2-[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}quinazolin-4-one
• Synonyms: 3-{2-[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-2-oxoethyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.121178
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9645675
• LogD (pH = 7.4): 1.9656826
• Log P: 1.9656969
• Molar Refractivity: 101.1641 cm^3
• Polarizability: 36.72673 Å^3
• Polar Surface Area: 91.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.95
• LOG S: -2.69
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 4