4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}benzamide

• ChemBase编号: 643024
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(CCSc2ccc(cc2)C)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N(CCSc1ccc(cc1)C)C
• InChI: InChI=1S/C20H21N3O3S/c1-14-3-9-17(10-4-14)27-12-11-22(2)19(25)15-5-7-16(8-6-15)23-13-18(24)21-20(23)26/h3-10H,11-13H2,1-2H3,(H,21,24,26)
• InChIKey: YDQMDWLTDALMSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}benzamide
• 别名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4129634
• LogD (pH = 7.4): 2.4038844
• Log P: 2.4130805
• 摩尔折射率: 106.6845 cm^3
• 极化性: 40.29592 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.51
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6