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

• ChemBase编号: 769475
• 分子式: C15H18N2O2S2
• 平均质量: 322.44562
• 单一同位素质量: 322.08096983
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CC(=O)N1CCSCC1
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CC(=O)N1CCSCC1
• InChI: InChI=1S/C15H18N2O2S2/c1-11-2-3-12-13(8-11)21-10-15(19)17(12)9-14(18)16-4-6-20-7-5-16/h2-3,8H,4-7,9-10H2,1H3
• InChIKey: SSNAITDPEJYULE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 7-methyl-4-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-2H-1,4-benzothiazin-3-one
• 别名: 7-methyl-4-(2-oxo-2-thiomorpholin-4-ylethyl)-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.266281
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0862075
• LogD (pH = 7.4): 1.0862075
• Log P: 1.0862075
• 摩尔折射率: 88.4858 cm^3
• 极化性: 33.891167 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.31
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2