N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamide

• ChemBase编号: 756480
• 分子式: C17H19N3O2S2
• 平均质量: 361.48166
• 单一同位素质量: 361.09186886
• SMILES: N1(CC(=O)N(C(c2nc(cs2)C)C)C)C(=O)CSc2c1cccc2
• Canonical SMILES: O=C(N(C(c1scc(n1)C)C)C)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C17H19N3O2S2/c1-11-9-24-17(18-11)12(2)19(3)15(21)8-20-13-6-4-5-7-14(13)23-10-16(20)22/h4-7,9,12H,8,10H2,1-3H3
• InChIKey: WGTCPVOZNDIQHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamide
• IUPAC传统名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-oxo-2H-1,4-benzothiazin-4-yl)acetamide
• 别名: N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.2145
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3680676
• LogD (pH = 7.4): 1.3681926
• Log P: 1.3681941
• 摩尔折射率: 96.3179 cm^3
• 极化性: 37.097134 Å^3
• 极化表面积: 53.51 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: 2.93
• LOG S: -4.34
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4