N-[(2E)-3-(2H5)ethyl-5-methyl-2,3-dihydro-1,3-thiazol-2-ylidene]-4-hydroxy-2-methyl-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide

• ChemBase编号: 168615
• 分子式: C16H17N3O4S2
• 平均质量: 379.45388
• 单一同位素质量: 379.06604804
• SMILES: c1cccc2c1C(=C(N(S2(=O)=O)C)C(=O)/N=c/1\n(cc(s1)C)CC)O
• Canonical SMILES: CCn1cc(s/c/1=N/C(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C)C
• InChI: InChI=1S/C16H17N3O4S2/c1-4-19-9-10(2)24-16(19)17-15(21)13-14(20)11-7-5-6-8-12(11)25(22,23)18(13)3/h5-9,20H,4H2,1-3H3/b17-16+
• InChIKey: OMOBKXDGWGHXMU-WUKNDPDISA-N

名称和登记号

名称

• IUPAC标准名: N-[(2E)-3-(^2H₅)ethyl-5-methyl-2,3-dihydro-1,3-thiazol-2-ylidene]-4-hydroxy-2-methyl-1,1-dioxo-2H-1λ^6,2-benzothiazine-3-carboxamide
• IUPAC传统名: N-[(2E)-3-(^2H₅)ethyl-5-methyl-1,3-thiazol-2-ylidene]-4-hydroxy-2-methyl-1,1-dioxo-1λ^6,2-benzothiazine-3-carboxamide
• 别名: N-[(2Z)-3-(Ethyl-d5)-5-methylthiazol-2-(3H)-ylidene]-4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxamide 1,1-Dioxide; 3-Ethyl-2-imine Meloxicam-d5

登记号

• PubChem SID: 162262747
• PubChem CID: 71316610

理论计算性质

• Acid pKa: 4.6025534
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3803752
• LogD (pH = 7.4): -1.1882665
• Log P: 1.3245592
• 摩尔折射率: 100.0894 cm^3
• 极化性: 37.842846 Å^3
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E919952

Labelled Meloxicam (M216100) impurity.