7-methyl-4-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 555007
• 分子式: C18H19N3O2S2
• 平均质量: 373.49236
• 单一同位素质量: 373.09186886
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CC(=O)N1C(c2nccs2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C18H19N3O2S2/c1-12-4-5-13-15(9-12)25-11-17(23)21(13)10-16(22)20-7-2-3-14(20)18-19-6-8-24-18/h4-6,8-9,14H,2-3,7,10-11H2,1H3
• InChIKey: QJLRJRCWZLMTBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 7-methyl-4-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-2H-1,4-benzothiazin-3-one
• 别名: 7-methyl-4-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.177935
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7990699
• LogD (pH = 7.4): 1.7992327
• Log P: 1.7992349
• 摩尔折射率: 99.56 cm^3
• 极化性: 38.2193 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.31
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3