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

• ChemBase编号: 847416
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H15N5O2S/c1-22(10-12-6-7-15-16(8-12)21-26-20-15)17(24)11-23-18(25)14-5-3-2-4-13(14)9-19-23/h2-9H,10-11H2,1H3
• InChIKey: ZTQBAPKUESDLOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.602276
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.20006
• LogD (pH = 7.4): 2.20006
• Log P: 2.20006
• 摩尔折射率: 99.8694 cm^3
• 极化性: 37.631634 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: 1.42
• LOG S: -3.08
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4