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

• ChemBase编号: 433979
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)Cc1nc(on1)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2Cc1noc(n1)C(C)C
• InChI: InChI=1S/C15H17N3O2S/c1-9(2)15-16-13(17-20-15)7-18-11-5-4-10(3)6-12(11)21-8-14(18)19/h4-6,9H,7-8H2,1-3H3
• InChIKey: KGGFAFXECVQYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-7-methyl-2H-1,4-benzothiazin-3-one
• 别名: 4-[(5-isopropyl-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): 3.0834622
• LogD (pH = 7.4): 3.0834622
• Log P: 3.0834622
• 摩尔折射率: 83.807 cm^3
• 极化性: 31.299913 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: 2.65
• LOG S: -3.68
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3