N-(1-benzothiophen-5-ylmethyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 322438
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1cc2c(scc2)cc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C16H17N3O3S/c1-18-12(15(21)19(2)16(18)22)8-14(20)17-9-10-3-4-13-11(7-10)5-6-23-13/h3-7,12H,8-9H2,1-2H3,(H,17,20)
• InChIKey: KNTMKBUYVKZSTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-(1-benzothien-5-ylmethyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.181948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94131535
• LogD (pH = 7.4): 0.9413153
• Log P: 0.94131535
• 摩尔折射率: 86.0404 cm^3
• 极化性: 34.136745 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.78
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4