methyl 3-[(3,3-dimethylbutanamido)methyl]-5-(quinoline-8-sulfonamido)benzoate

• ChemBase编号: 682590
• 分子式: C24H27N3O5S
• 平均质量: 469.55328
• 单一同位素质量: 469.16714198
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)CC(C)(C)C
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)CC(C)(C)C)NS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C24H27N3O5S/c1-24(2,3)14-21(28)26-15-16-11-18(23(29)32-4)13-19(12-16)27-33(30,31)20-9-5-7-17-8-6-10-25-22(17)20/h5-13,27H,14-15H2,1-4H3,(H,26,28)
• InChIKey: LQCLIALULSAUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3,3-dimethylbutanamido)methyl]-5-(quinoline-8-sulfonamido)benzoate
• IUPAC传统名: methyl 3-[(3,3-dimethylbutanamido)methyl]-5-(quinoline-8-sulfonamido)benzoate
• 别名: methyl 3-{[(3,3-dimethylbutanoyl)amino]methyl}-5-[(8-quinolinylsulfonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 6.882693
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2832408
• LogD (pH = 7.4): 2.8046782
• Log P: 3.2988286
• 摩尔折射率: 125.0056 cm^3
• 极化性: 50.32538 Å^3
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.01
• LOG S: -5.23
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 7