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

• ChemBase编号: 408818
• 分子式: C24H21N3O5S2
• 平均质量: 495.57064
• 单一同位素质量: 495.09226279
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1sc(cc1)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccc(s2)C)cc(c1)NS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C24H21N3O5S2/c1-15-8-9-20(33-15)23(28)26-14-16-11-18(24(29)32-2)13-19(12-16)27-34(30,31)21-7-3-5-17-6-4-10-25-22(17)21/h3-13,27H,14H2,1-2H3,(H,26,28)
• InChIKey: SVJJIJVSURNLHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(5-methylthiophen-2-yl)formamido]methyl}-5-(quinoline-8-sulfonamido)benzoate
• IUPAC传统名: methyl 3-{[(5-methylthiophen-2-yl)formamido]methyl}-5-(quinoline-8-sulfonamido)benzoate
• 别名: methyl 3-({[(5-methyl-2-thienyl)carbonyl]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): 3.9639866
• LogD (pH = 7.4): 3.4854224
• Log P: 3.9795744
• 摩尔折射率: 129.3707 cm^3
• 极化性: 50.9453 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: 4.37
• LOG S: -6.12
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 6