N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide

• ChemBase编号: 393596
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: n1(c(=O)cnc2c1cccc2)CC(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C18H15N5O2S/c1-22(10-12-6-7-13-15(8-12)21-26-20-13)18(25)11-23-16-5-3-2-4-14(16)19-9-17(23)24/h2-9H,10-11H2,1H3
• InChIKey: HMCNUKZCPPQOCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(2-oxoquinoxalin-1-yl)acetamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(2-oxoquinoxalin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.254853
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1121242
• LogD (pH = 7.4): 2.112134
• Log P: 2.112134
• 摩尔折射率: 100.376 cm^3
• 极化性: 37.825542 Å^3
• 极化表面积: 78.76 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: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.23
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4