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

• ChemBase编号: 334665
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCc1c(ccs1)C)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCc1sccc1C
• InChI: InChI=1S/C14H19N3O3S/c1-9-5-7-21-11(9)4-6-15-12(18)8-10-13(19)17(3)14(20)16(10)2/h5,7,10H,4,6,8H2,1-3H3,(H,15,18)
• InChIKey: FANIDQMTDWFNPV-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-(3-methylthiophen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(3-methylthiophen-2-yl)ethyl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(3-methyl-2-thienyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.197148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78025454
• LogD (pH = 7.4): 0.7802545
• Log P: 0.78025454
• 摩尔折射率: 79.4968 cm^3
• 极化性: 30.304369 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.13
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5