4-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 570065
• 分子式: C14H15N3O2S
• 平均质量: 289.3528
• 单一同位素质量: 289.08849774
• SMILES: N1(C(=O)CSc2c1cccc2)Cc1oc(nn1)C(C)C
• Canonical SMILES: O=C1CSc2c(N1Cc1nnc(o1)C(C)C)cccc2
• InChI: InChI=1S/C14H15N3O2S/c1-9(2)14-16-15-12(19-14)7-17-10-5-3-4-6-11(10)20-8-13(17)18/h3-6,9H,7-8H2,1-2H3
• InChIKey: QTYIYGOXVRCGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-2H-1,4-benzothiazin-3-one
• 别名: 4-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2389007
• LogD (pH = 7.4): 1.2389007
• Log P: 1.2389007
• 摩尔折射率: 78.8916 cm^3
• 极化性: 29.540125 Å^3
• 极化表面积: 59.23 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: 2.19
• LOG S: -3.18
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3