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

• ChemBase编号: 563846
• 分子式: C15H15N3O2S
• 平均质量: 301.3635
• 单一同位素质量: 301.08849774
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)Cc1nc(on1)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2Cc1noc(n1)C1CC1
• InChI: InChI=1S/C15H15N3O2S/c1-9-2-5-11-12(6-9)21-8-14(19)18(11)7-13-16-15(20-17-13)10-3-4-10/h2,5-6,10H,3-4,7-8H2,1H3
• InChIKey: DCTLFWITRFTFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-7-methyl-2H-1,4-benzothiazin-3-one
• 别名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-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): 2.613028
• LogD (pH = 7.4): 2.613028
• Log P: 2.613028
• 摩尔折射率: 82.0048 cm^3
• 极化性: 30.580906 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: 1.75
• LOG S: -2.89
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3