methyl 3-{[(2-methylphenyl)formamido]methyl}-5-(quinoline-8-sulfonamido)benzoate

• ChemBase编号: 857056
• 分子式: C26H23N3O5S
• 平均质量: 489.54292
• 单一同位素质量: 489.13584185
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1c(C)cccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccccc2C)cc(c1)NS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C26H23N3O5S/c1-17-7-3-4-10-22(17)25(30)28-16-18-13-20(26(31)34-2)15-21(14-18)29-35(32,33)23-11-5-8-19-9-6-12-27-24(19)23/h3-15,29H,16H2,1-2H3,(H,28,30)
• InChIKey: SQEHVBISDWUMFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(2-methylphenyl)formamido]methyl}-5-(quinoline-8-sulfonamido)benzoate
• IUPAC传统名: methyl 3-{[(2-methylphenyl)formamido]methyl}-5-(quinoline-8-sulfonamido)benzoate
• 别名: methyl 3-{[(2-methylbenzoyl)amino]methyl}-5-[(8-quinolinylsulfonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 6.88269
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9186656
• LogD (pH = 7.4): 3.4401016
• Log P: 3.9342537
• 摩尔折射率: 132.4657 cm^3
• 极化性: 52.257008 Å^3
• 极化表面积: 114.46 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: 6
• 质子供体: 2
• Log P: 4.13
• LOG S: -5.97
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 6