N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamide

• ChemBase编号: 563934
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(CC(=O)N(CCCn2nc(cc2C)C)C)C(=O)CSc2c1cccc2
• Canonical SMILES: O=C(N(CCCn1nc(cc1C)C)C)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C19H24N4O2S/c1-14-11-15(2)23(20-14)10-6-9-21(3)18(24)12-22-16-7-4-5-8-17(16)26-13-19(22)25/h4-5,7-8,11H,6,9-10,12-13H2,1-3H3
• InChIKey: NIUVQZGBLLCUBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.315628
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8290403
• LogD (pH = 7.4): 0.8320609
• Log P: 0.8320995
• 摩尔折射率: 115.6835 cm^3
• 极化性: 39.718193 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.79
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6