2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)acetamide

• ChemBase编号: 852662
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCSCc1c(C)cccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCSCc1ccccc1C
• InChI: InChI=1S/C17H23N3O3S/c1-12-6-4-5-7-13(12)11-24-9-8-18-15(21)10-14-16(22)20(3)17(23)19(14)2/h4-7,14H,8-11H2,1-3H3,(H,18,21)
• InChIKey: TVEJRICLNYWOEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{2-[(2-methylbenzyl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.200868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2673031
• LogD (pH = 7.4): 1.2673031
• Log P: 1.2673031
• 摩尔折射率: 94.9166 cm^3
• 极化性: 36.490574 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.08
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7