2-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 623327
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C16H19N3O4S/c1-10-11-5-3-4-6-12(11)15(21)19(18-10)9-14(20)17-13(16(22)23)7-8-24-2/h3-6,13H,7-9H2,1-2H3,(H,17,20)(H,22,23)
• InChIKey: JPXBFVCGUKQSJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-[2-(4-methyl-1-oxophthalazin-2-yl)acetamido]-4-(methylsulfanyl)butanoic acid
• 别名: N-[(4-methyl-1-oxo-2(1H)-phthalazinyl)acetyl]methionine

理论计算性质

JChem

• Acid pKa: 3.4424877
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3952904
• LogD (pH = 7.4): -2.7401757
• Log P: 0.65160286
• 摩尔折射率: 91.3637 cm^3
• 极化性: 34.57843 Å^3
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.18
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 7