N-(2-{[3-(dimethylsulfamoyl)-5-{[(4-hydroxy-3,5-dimethylphenyl)methyl]amino}phenyl]formamido}ethyl)acetamide

• ChemBase编号: 656809
• 分子式: C22H30N4O5S
• 平均质量: 462.5624
• 单一同位素质量: 462.19369108
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCNC(=O)C)cc(c1)NCc1cc(c(c(c1)C)O)C)N(C)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1cc(NCc2cc(C)c(c(c2)C)O)cc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C22H30N4O5S/c1-14-8-17(9-15(2)21(14)28)13-25-19-10-18(22(29)24-7-6-23-16(3)27)11-20(12-19)32(30,31)26(4)5/h8-12,25,28H,6-7,13H2,1-5H3,(H,23,27)(H,24,29)
• InChIKey: HINVGNSLMCEPDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.209192
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.0432384
• LogD (pH = 7.4): 1.0426656
• Log P: 1.0433366
• 摩尔折射率: 126.2477 cm^3
• 极化性: 47.452194 Å^3
• 极化表面积: 127.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 1.41
• LOG S: -4.97
• 极化表面积: 127.84 Å^2
• 可自由旋转的化学键: 8