5-{[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]methyl}thiophene-2-carboxylic acid

• ChemBase编号: 470731
• 分子式: C17H15N3O4S
• 平均质量: 357.3837
• 单一同位素质量: 357.07832698
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1sc(C(=O)O)cc1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C17H15N3O4S/c1-10-12-4-2-3-5-13(12)16(22)20(19-10)9-15(21)18-8-11-6-7-14(25-11)17(23)24/h2-7H,8-9H2,1H3,(H,18,21)(H,23,24)
• InChIKey: SBULGRYHXCWTGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]methyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[2-(4-methyl-1-oxophthalazin-2-yl)acetamido]methyl}thiophene-2-carboxylic acid
• 别名: 5-({[(4-methyl-1-oxo-2(1H)-phthalazinyl)acetyl]amino}methyl)-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.335959
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7678745
• LogD (pH = 7.4): -2.0374293
• Log P: 1.3808037
• 摩尔折射率: 92.2393 cm^3
• 极化性: 34.269485 Å^3
• 极化表面积: 99.07 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: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.31
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5