N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

• ChemBase ID: 395855
• Molecular Formular: C19H20N4O4S
• Molecular Mass: 400.4515
• Monoisotopic Mass: 400.12052614
• SMILES: S1(=O)(=O)NC(C(=O)NCCc2nc3c([nH]2)cc(cc3)OC)Cc2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)C1Cc2ccccc2S(=O)(=O)N1
• InChI: InChI=1S/C19H20N4O4S/c1-27-13-6-7-14-15(11-13)22-18(21-14)8-9-20-19(24)16-10-12-4-2-3-5-17(12)28(25,26)23-16/h2-7,11,16,23H,8-10H2,1H3,(H,20,24)(H,21,22)
• InChIKey: SSZADQFNYWKQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• IUPAC Traditional name: N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• Synonyms: N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.022525
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.75162435
• LogD (pH = 7.4): 1.1044425
• Log P: 1.1127534
• Molar Refractivity: 102.9837 cm^3
• Polarizability: 41.72337 Å^3
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.68
• LOG S: -3.55
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 5