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

• ChemBase编号: 486123
• 分子式: C18H21N3O2S2
• 平均质量: 375.50824
• 单一同位素质量: 375.10751893
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CN1C(=O)CSc2c1cccc2)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C18H21N3O2S2/c1-11(18-12(2)25-13(3)19-18)20(4)16(22)9-21-14-7-5-6-8-15(14)24-10-17(21)23/h5-8,11H,9-10H2,1-4H3
• InChIKey: KUCPBMQFZLRWSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(3-oxo-2H-1,4-benzothiazin-4-yl)acetamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.222607
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.01077
• LogD (pH = 7.4): 2.0140133
• Log P: 2.014055
• 摩尔折射率: 101.3742 cm^3
• 极化性: 38.85383 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: 2.36
• LOG S: -3.95
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4