3-(dimethylsulfamoyl)-5-{[(4-methoxyphenyl)methyl]amino}-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide

• ChemBase编号: 789150
• 分子式: C22H29N5O5S
• 平均质量: 475.56116
• 单一同位素质量: 475.18894005
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCN2C(=O)NCC2)cc(c1)NCc1ccc(cc1)OC)N(C)C
• Canonical SMILES: COc1ccc(cc1)CNc1cc(cc(c1)S(=O)(=O)N(C)C)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C22H29N5O5S/c1-26(2)33(30,31)20-13-17(21(28)23-8-10-27-11-9-24-22(27)29)12-18(14-20)25-15-16-4-6-19(32-3)7-5-16/h4-7,12-14,25H,8-11,15H2,1-3H3,(H,23,28)(H,24,29)
• InChIKey: KHDCRLORFVLDPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylsulfamoyl)-5-{[(4-methoxyphenyl)methyl]amino}-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 3-(dimethylsulfamoyl)-5-{[(4-methoxyphenyl)methyl]amino}-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• 别名: 3-[(dimethylamino)sulfonyl]-5-[(4-methoxybenzyl)amino]-N-[2-(2-oxo-1-imidazolidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.945276
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.10457967
• LogD (pH = 7.4): 0.104667276
• Log P: 0.104669504
• 摩尔折射率: 127.1487 cm^3
• 极化性: 48.104767 Å^3
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.16
• LOG S: -5.6
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 8