2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 488968
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1sc(cc1)C)CC=C)C)C
• Canonical SMILES: C=CCN(C(=O)CC1N(C)C(=O)N(C1=O)C)Cc1ccc(s1)C
• InChI: InChI=1S/C16H21N3O3S/c1-5-8-19(10-12-7-6-11(2)23-12)14(20)9-13-15(21)18(4)16(22)17(13)3/h5-7,13H,1,8-10H2,2-4H3
• InChIKey: KEQLFLQNUNSTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.168993
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5789586
• LogD (pH = 7.4): 1.5789585
• Log P: 1.5789586
• 摩尔折射率: 88.7059 cm^3
• 极化性: 33.716064 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.63
• LOG S: -3.03
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6