3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3,4-dihydro-1,2,3-benzotriazin-4-one

• ChemBase ID: 755513
• Molecular Formular: C16H15N5O2S
• Molecular Mass: 341.3876
• Monoisotopic Mass: 341.09464575
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)N1C(c2nccs2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H15N5O2S/c22-14(20-8-3-6-13(20)15-17-7-9-24-15)10-21-16(23)11-4-1-2-5-12(11)18-19-21/h1-2,4-5,7,9,13H,3,6,8,10H2
• InChIKey: RWVJFALOHPNUSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3,4-dihydro-1,2,3-benzotriazin-4-one
• IUPAC Traditional name: 3-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-1,2,3-benzotriazin-4-one
• Synonyms: 3-{2-oxo-2-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]ethyl}-1,2,3-benzotriazin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.450499
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2050743
• LogD (pH = 7.4): 2.2052372
• Log P: 2.2052393
• Molar Refractivity: 92.2123 cm^3
• Polarizability: 33.091038 Å^3
• Polar Surface Area: 78.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.84
• LOG S: -2.54
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 3