N-(furan-3-ylmethyl)-N-methyl-2-(7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamide

• ChemBase编号: 658132
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CC(=O)N(Cc1cocc1)C
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CC(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C17H18N2O3S/c1-12-3-4-14-15(7-12)23-11-17(21)19(14)9-16(20)18(2)8-13-5-6-22-10-13/h3-7,10H,8-9,11H2,1-2H3
• InChIKey: BFIPREKLDVIASQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-2-(7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-2-(7-methyl-3-oxo-2H-1,4-benzothiazin-4-yl)acetamide
• 别名: N-(3-furylmethyl)-N-methyl-2-(7-methyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.268604
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5897673
• LogD (pH = 7.4): 1.5897673
• Log P: 1.5897673
• 摩尔折射率: 90.2517 cm^3
• 极化性: 34.336918 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.56
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4