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

• ChemBase编号: 739304
• 分子式: C14H15N3O3S
• 平均质量: 305.3522
• 单一同位素质量: 305.08341236
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)Cc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CN1C(=O)CSc2c1ccc(c2)C
• InChI: InChI=1S/C14H15N3O3S/c1-9-3-4-10-11(5-9)21-8-14(18)17(10)6-12-15-13(7-19-2)20-16-12/h3-5H,6-8H2,1-2H3
• InChIKey: AIIPCBZTXOSUBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-7-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-7-methyl-2H-1,4-benzothiazin-3-one
• 别名: 4-{[5-(methoxymethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.668261
• LogD (pH = 7.4): 1.668261
• Log P: 1.668261
• 摩尔折射率: 81.059 cm^3
• 极化性: 30.264845 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.8
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4