(3R)-2-(5-chloro-4-oxo-3,4-dihydroquinazolin-3-yl)-3-hydroxybutanamide

• ChemBase ID: 415390
• Molecular Formular: C12H12ClN3O3
• Molecular Mass: 281.69498
• Monoisotopic Mass: 281.05671894
• SMILES: n1(c(=O)c2c(nc1)cccc2Cl)C(C(=O)N)[C@H](O)C
• Canonical SMILES: C[C@H](C(n1cnc2c(c1=O)c(Cl)ccc2)C(=O)N)O
• InChI: InChI=1S/C12H12ClN3O3/c1-6(17)10(11(14)18)16-5-15-8-4-2-3-7(13)9(8)12(16)19/h2-6,10,17H,1H3,(H2,14,18)/t6-,10?/m1/s1
• InChIKey: XBLZZNOOJUMXAC-ZMMDDIOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-2-(5-chloro-4-oxo-3,4-dihydroquinazolin-3-yl)-3-hydroxybutanamide
• IUPAC Traditional name: (3R)-2-(5-chloro-4-oxoquinazolin-3-yl)-3-hydroxybutanamide
• Synonyms: (3R)-2-(5-chloro-4-oxoquinazolin-3(4H)-yl)-3-hydroxybutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.657358
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16183938
• LogD (pH = 7.4): 0.16192903
• Log P: 0.16193253
• Molar Refractivity: 70.9641 cm^3
• Polarizability: 26.196 Å^3
• Polar Surface Area: 95.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.1
• LOG S: -2.48
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 3