4-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 674271
• 分子式: C16H14N4O2S2
• 平均质量: 358.43796
• 单一同位素质量: 358.05581771
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1C(=O)CSc2c1cccc2
• Canonical SMILES: CCc1nn2c(s1)nc(cc2=O)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C16H14N4O2S2/c1-2-13-18-20-14(21)7-10(17-16(20)24-13)8-19-11-5-3-4-6-12(11)23-9-15(19)22/h3-7H,2,8-9H2,1H3
• InChIKey: WRISINVMKBGPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-({2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-2H-1,4-benzothiazin-3-one
• 别名: 4-[(2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2394457
• LogD (pH = 7.4): 2.2394457
• Log P: 2.2394457
• 摩尔折射率: 96.6556 cm^3
• 极化性: 36.3572 Å^3
• 极化表面积: 65.34 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: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.04
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 3