1,1-dioxo-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

• ChemBase编号: 668888
• 分子式: C13H15N5O3S2
• 平均质量: 353.4199
• 单一同位素质量: 353.06163137
• SMILES: S1(=O)(=O)NC(C(=O)NCCSc2[nH]nnc2)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H15N5O3S2/c19-13(14-5-6-22-12-8-15-18-16-12)10-7-9-3-1-2-4-11(9)23(20,21)17-10/h1-4,8,10,17H,5-7H2,(H,14,19)(H,15,16,18)
• InChIKey: UQSQNSAJCKDHMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1-dioxo-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• IUPAC传统名: 1,1-dioxo-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• 别名: N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-3,4-dihydro-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 7.5623994
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.12871084
• LogD (pH = 7.4): -0.08808801
• Log P: 0.13236596
• 摩尔折射率: 87.3198 cm^3
• 极化性: 33.979736 Å^3
• 极化表面积: 116.84 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: 3
• Log P: 0.17
• LOG S: -3.23
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 5