3-[1-ethyl-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]-3,4-dihydro-2H-1λ6,2-benzothiazine-1,1-dione

• ChemBase编号: 831830
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: S1(=O)(=O)NC(c2nc(nn2CC)c2oc(cc2)C)Cc2c1cccc2
• Canonical SMILES: CCn1nc(nc1C1Cc2ccccc2S(=O)(=O)N1)c1ccc(o1)C
• InChI: InChI=1S/C17H18N4O3S/c1-3-21-17(18-16(19-21)14-9-8-11(2)24-14)13-10-12-6-4-5-7-15(12)25(22,23)20-13/h4-9,13,20H,3,10H2,1-2H3
• InChIKey: KDDNTUWPBPEXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-ethyl-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]-3,4-dihydro-2H-1λ^6,2-benzothiazine-1,1-dione
• IUPAC传统名: 3-[2-ethyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-1λ^6,2-benzothiazine-1,1-dione
• 别名: 3-[1-ethyl-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 9.38134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5951385
• LogD (pH = 7.4): 2.5910718
• Log P: 2.5951917
• 摩尔折射率: 115.8849 cm^3
• 极化性: 36.62316 Å^3
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.81
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 3