4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 588403
• 分子式: C14H15N3O2S
• 平均质量: 289.3528
• 单一同位素质量: 289.08849774
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)Cc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CN1C(=O)CSc2c1ccc(c2)C
• InChI: InChI=1S/C14H15N3O2S/c1-3-12-15-16-13(19-12)7-17-10-5-4-9(2)6-11(10)20-8-14(17)18/h4-6H,3,7-8H2,1-2H3
• InChIKey: BNZGEXYVDDHKEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-7-methyl-2H-1,4-benzothiazin-3-one
• 别名: 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-7-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): 1.2093358
• LogD (pH = 7.4): 1.2093358
• Log P: 1.2093358
• 摩尔折射率: 79.3583 cm^3
• 极化性: 29.465303 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: 2.3
• LOG S: -3.27
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3