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

• ChemBase编号: 828372
• 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)N(C1CC1)Cc1nccs1
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CC(=O)N(C1CC1)Cc1nccs1
• InChI: InChI=1S/C18H19N3O2S2/c1-12-2-5-14-15(8-12)25-11-18(23)21(14)10-17(22)20(13-3-4-13)9-16-19-6-7-24-16/h2,5-8,13H,3-4,9-11H2,1H3
• InChIKey: DFNVPIHOURBYTG-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-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(7-methyl-3-oxo-2H-1,4-benzothiazin-4-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-(7-methyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.177797
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6468521
• LogD (pH = 7.4): 1.6470432
• Log P: 1.6470456
• 摩尔折射率: 99.4849 cm^3
• 极化性: 38.21926 Å^3
• 极化表面积: 53.51 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: 2.95
• LOG S: -4.44
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5