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

• ChemBase编号: 516016
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CC(=O)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)CN1C(=O)CSc2c1ccc(c2)C)CC1CCOCC1
• InChI: InChI=1S/C19H26N2O3S/c1-3-20(11-15-6-8-24-9-7-15)18(22)12-21-16-5-4-14(2)10-17(16)25-13-19(21)23/h4-5,10,15H,3,6-9,11-13H2,1-2H3
• InChIKey: DYMXNQMLUZOAOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.282583
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5036435
• LogD (pH = 7.4): 1.5036435
• Log P: 1.5036435
• 摩尔折射率: 101.1678 cm^3
• 极化性: 38.885864 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.74
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5