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

• ChemBase编号: 388960
• 分子式: C16H20ClN3O3S
• 平均质量: 369.8663
• 单一同位素质量: 369.0913902
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCSCc1cc(Cl)ccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCSCc1cccc(c1)Cl
• InChI: InChI=1S/C16H20ClN3O3S/c1-19-13(15(22)20(2)16(19)23)9-14(21)18-6-7-24-10-11-4-3-5-12(17)8-11/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,18,21)
• InChIKey: DJGTZNYWOYYOPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.128605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3579264
• LogD (pH = 7.4): 1.3579264
• Log P: 1.3579264
• 摩尔折射率: 94.6802 cm^3
• 极化性: 36.639503 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: 0.16
• LOG S: -3.34
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7