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

• ChemBase编号: 859333
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1c(ccs1)C)CCO)C)C
• Canonical SMILES: OCCN(C(=O)CC1N(C)C(=O)N(C1=O)C)Cc1sccc1C
• InChI: InChI=1S/C15H21N3O4S/c1-10-4-7-23-12(10)9-18(5-6-19)13(20)8-11-14(21)17(3)15(22)16(11)2/h4,7,11,19H,5-6,8-9H2,1-3H3
• InChIKey: QVMRWGPCIOHSAN-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-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-(2-hydroxyethyl)-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.155164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.025167357
• LogD (pH = 7.4): 0.025167305
• Log P: 0.025167381
• 摩尔折射率: 85.8204 cm^3
• 极化性: 32.803165 Å^3
• 极化表面积: 81.16 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: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.52
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6