N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

• ChemBase编号: 389811
• 分子式: C14H17N5O3S2
• 平均质量: 367.44648
• 单一同位素质量: 367.07728143
• SMILES: S1(=O)(=O)NC(C(=O)NCCSc2n(cnn2)C)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)NCCSc1nncn1C
• InChI: InChI=1S/C14H17N5O3S2/c1-19-9-16-17-14(19)23-7-6-15-13(20)11-8-10-4-2-3-5-12(10)24(21,22)18-11/h2-5,9,11,18H,6-8H2,1H3,(H,15,20)
• InChIKey: NMRMNDVBWYUFPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,1-dioxo-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,1-dioxo-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• 别名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-3,4-dihydro-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 10.030809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.051375043
• LogD (pH = 7.4): -0.05212965
• Log P: -0.05122882
• 摩尔折射率: 93.5631 cm^3
• 极化性: 35.747585 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.35
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 5