4-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase ID: 428408
• Molecular Formular: C12H13N5OS
• Molecular Mass: 275.32952
• Monoisotopic Mass: 275.08408106
• SMILES: N1(C(=O)CSc2c1cccc2)CCCn1nnnc1
• Canonical SMILES: O=C1CSc2c(N1CCCn1cnnn1)cccc2
• InChI: InChI=1S/C12H13N5OS/c18-12-8-19-11-5-2-1-4-10(11)17(12)7-3-6-16-9-13-14-15-16/h1-2,4-5,9H,3,6-8H2
• InChIKey: GORGQJBEVBULRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 4-[3-(1,2,3,4-tetrazol-1-yl)propyl]-2H-1,4-benzothiazin-3-one
• Synonyms: 4-[3-(1H-tetrazol-1-yl)propyl]-2H-1,4-benzothiazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3343809
• LogD (pH = 7.4): 0.334381
• Log P: 0.334381
• Molar Refractivity: 86.8153 cm^3
• Polarizability: 27.74301 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.22
• LOG S: -2.25
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4