N-methyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase编号: 702137
• 分子式: C19H21N3O2S2
• 平均质量: 387.51894
• 单一同位素质量: 387.10751893
• SMILES: N1(CC(=O)N(Cc2nc3c(s2)CCCC3)C)C(=O)CSc2c1cccc2
• Canonical SMILES: O=C(N(Cc1nc2c(s1)CCCC2)C)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C19H21N3O2S2/c1-21(10-17-20-13-6-2-4-8-15(13)26-17)18(23)11-22-14-7-3-5-9-16(14)25-12-19(22)24/h3,5,7,9H,2,4,6,8,10-12H2,1H3
• InChIKey: OXJYQKPUIGGAMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(3-oxo-2H-1,4-benzothiazin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• 别名: N-methyl-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.245205
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.126263
• LogD (pH = 7.4): 2.1266642
• Log P: 2.1266692
• 摩尔折射率: 104.229 cm^3
• 极化性: 39.969715 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: 3.8
• LOG S: -5.27
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4