4-(2,4-dioxoimidazolidin-1-yl)-N-[2-(3-methylthiophen-2-yl)ethyl]benzamide

• ChemBase编号: 485105
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCc2c(ccs2)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCCc1sccc1C
• InChI: InChI=1S/C17H17N3O3S/c1-11-7-9-24-14(11)6-8-18-16(22)12-2-4-13(5-3-12)20-10-15(21)19-17(20)23/h2-5,7,9H,6,8,10H2,1H3,(H,18,22)(H,19,21,23)
• InChIKey: FFNCWLVBNXXHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[2-(3-methylthiophen-2-yl)ethyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[2-(3-methylthiophen-2-yl)ethyl]benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-[2-(3-methyl-2-thienyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9450502
• LogD (pH = 7.4): 1.9359716
• Log P: 1.9451675
• 摩尔折射率: 91.1046 cm^3
• 极化性: 34.10728 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.4
• LOG S: -2.9
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5