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

• ChemBase编号: 507398
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)CN1C(=O)CNC1=O)C
• InChI: InChI=1S/C16H21N3O3S/c1-12-4-6-13(7-5-12)23-9-3-8-18(2)15(21)11-19-14(20)10-17-16(19)22/h4-7H,3,8-11H2,1-2H3,(H,17,22)
• InChIKey: PJDCZDHTTGSFEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.074813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79138947
• LogD (pH = 7.4): 0.7913805
• Log P: 0.7913896
• 摩尔折射率: 90.4467 cm^3
• 极化性: 34.637573 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: 1.17
• LOG S: -2.65
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7