1,4-dimethyl 2-[2-(2,4-dimethylbenzenesulfonamido)acetamido]butanedioate

• ChemBase编号: 607448
• 分子式: C16H22N2O7S
• 平均质量: 386.42008
• 单一同位素质量: 386.11477205
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)C)NCC(=O)NC(CC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C(CC(=O)OC)NC(=O)CNS(=O)(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C16H22N2O7S/c1-10-5-6-13(11(2)7-10)26(22,23)17-9-14(19)18-12(16(21)25-4)8-15(20)24-3/h5-7,12,17H,8-9H2,1-4H3,(H,18,19)
• InChIKey: LDDWOXAAVNMYRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl 2-[2-(2,4-dimethylbenzenesulfonamido)acetamido]butanedioate
• IUPAC传统名: 1,4-dimethyl 2-[2-(2,4-dimethylbenzenesulfonamido)acetamido]butanedioate
• 别名: dimethyl 2-[({[(2,4-dimethylphenyl)sulfonyl]amino}acetyl)amino]succinate

理论计算性质

JChem

• Acid pKa: 10.538485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42123243
• LogD (pH = 7.4): 0.4209563
• Log P: 0.42123595
• 摩尔折射率: 92.1506 cm^3
• 极化性: 36.782436 Å^3
• 极化表面积: 127.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.5
• 极化表面积: 127.87 Å^2
• 可自由旋转的化学键: 9