3-(dimethylsulfamoyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-[(3-phenylpropyl)amino]benzamide

• ChemBase编号: 562512
• 分子式: C23H31N5O4S
• 平均质量: 473.58834
• 单一同位素质量: 473.2096755
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCN2C(=O)NCC2)cc(c1)NCCCc1ccccc1)N(C)C
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1cc(NCCCc2ccccc2)cc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C23H31N5O4S/c1-27(2)33(31,32)21-16-19(22(29)25-11-13-28-14-12-26-23(28)30)15-20(17-21)24-10-6-9-18-7-4-3-5-8-18/h3-5,7-8,15-17,24H,6,9-14H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: WYENNGZSCWIRNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.947318
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.99421084
• LogD (pH = 7.4): 0.9955524
• Log P: 0.99557066
• 摩尔折射率: 130.0415 cm^3
• 极化性: 49.160873 Å^3
• 极化表面积: 110.85 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: 5
• 质子供体: 3
• Log P: 2.27
• LOG S: -6.42
• 极化表面积: 110.85 Å^2
• 可自由旋转的化学键: 10