methyl 3-(4-fluorobenzenesulfonamido)-5-{[(1-methylazepan-2-yl)formamido]methyl}benzoate

• ChemBase编号: 818587
• 分子式: C23H28FN3O5S
• 平均质量: 477.5489232
• 单一同位素质量: 477.17337023
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1N(C)CCCCC1)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2CCCCCN2C)cc(c1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H28FN3O5S/c1-27-11-5-3-4-6-21(27)22(28)25-15-16-12-17(23(29)32-2)14-19(13-16)26-33(30,31)20-9-7-18(24)8-10-20/h7-10,12-14,21,26H,3-6,11,15H2,1-2H3,(H,25,28)
• InChIKey: WNKROGJFLACOIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-fluorobenzenesulfonamido)-5-{[(1-methylazepan-2-yl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-(4-fluorobenzenesulfonamido)-5-{[(1-methylazepan-2-yl)formamido]methyl}benzoate
• 别名: methyl 3-{[(4-fluorophenyl)sulfonyl]amino}-5-({[(1-methyl-2-azepanyl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 7.641155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4090224
• LogD (pH = 7.4): 2.06319
• Log P: 2.2799616
• 摩尔折射率: 122.9664 cm^3
• 极化性: 47.915737 Å^3
• 极化表面积: 104.81 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: 3.87
• LOG S: -3.67
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6