N-(2-{[3-(dimethylsulfamoyl)-5-{[(3-ethoxy-4-hydroxyphenyl)methyl]amino}phenyl]formamido}ethyl)acetamide

• ChemBase编号: 640650
• 分子式: C22H30N4O6S
• 平均质量: 478.5618
• 单一同位素质量: 478.1886057
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCNC(=O)C)cc(c1)NCc1cc(c(cc1)O)OCC)N(C)C
• Canonical SMILES: CCOc1cc(CNc2cc(cc(c2)S(=O)(=O)N(C)C)C(=O)NCCNC(=O)C)ccc1O
• InChI: InChI=1S/C22H30N4O6S/c1-5-32-21-10-16(6-7-20(21)28)14-25-18-11-17(22(29)24-9-8-23-15(2)27)12-19(13-18)33(30,31)26(3)4/h6-7,10-13,25,28H,5,8-9,14H2,1-4H3,(H,23,27)(H,24,29)
• InChIKey: IXJOAHQXVLDFBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-(dimethylsulfamoyl)-5-{[(3-ethoxy-4-hydroxyphenyl)methyl]amino}phenyl]formamido}ethyl)acetamide
• IUPAC传统名: N-(2-{[3-(dimethylsulfamoyl)-5-{[(3-ethoxy-4-hydroxyphenyl)methyl]amino}phenyl]formamido}ethyl)acetamide
• 别名: N-[2-(acetylamino)ethyl]-3-[(dimethylamino)sulfonyl]-5-[(3-ethoxy-4-hydroxybenzyl)amino]benzamide

理论计算性质

Provided by Chembridge

• LOG S: -4.66
• 极化表面积: 137.07 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 4
• Log P: 0.89

JChem

• 摩尔折射率: 127.3771 cm^3
• 极化性: 48.310513 Å^3
• 极化表面积: 137.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 9.915686
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.21552478
• LogD (pH = 7.4): 0.21431547
• Log P: 0.21563049