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

• ChemBase编号: 667522
• 分子式: C19H20N2O2S2
• 平均质量: 372.5043
• 单一同位素质量: 372.09661989
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CC(=O)N(C1CC1)Cc1cscc1
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CC(=O)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C19H20N2O2S2/c1-13-2-5-16-17(8-13)25-12-19(23)21(16)10-18(22)20(15-3-4-15)9-14-6-7-24-11-14/h2,5-8,11,15H,3-4,9-10,12H2,1H3
• InChIKey: UOAMNGBCCWTPAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.201729
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6955283
• LogD (pH = 7.4): 2.6955283
• Log P: 2.6955283
• 摩尔折射率: 102.0553 cm^3
• 极化性: 39.071426 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.62
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5