N-{2-[(3-{[(2,5-dimethoxyphenyl)methyl]amino}-5-(dimethylsulfamoyl)phenyl)formamido]ethyl}acetamide

• ChemBase编号: 678463
• 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)NCc1c(ccc(c1)OC)OC)N(C)C
• Canonical SMILES: COc1ccc(c(c1)CNc1cc(cc(c1)S(=O)(=O)N(C)C)C(=O)NCCNC(=O)C)OC
• InChI: InChI=1S/C22H30N4O6S/c1-15(27)23-8-9-24-22(28)16-10-18(13-20(12-16)33(29,30)26(2)3)25-14-17-11-19(31-4)6-7-21(17)32-5/h6-7,10-13,25H,8-9,14H2,1-5H3,(H,23,27)(H,24,28)
• InChIKey: GRUAPKFYAYAGLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.008302
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.0046445825
• LogD (pH = 7.4): 0.0047155833
• Log P: 0.0047165845
• 摩尔折射率: 127.1108 cm^3
• 极化性: 48.377525 Å^3
• 极化表面积: 126.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.18
• LOG S: -4.2
• 极化表面积: 126.07 Å^2
• 可自由旋转的化学键: 8