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

• ChemBase编号: 621670
• 分子式: C15H15N3O3S
• 平均质量: 317.3629
• 单一同位素质量: 317.08341236
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)ccs2)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C15H15N3O3S/c19-13(4-2-11-14(20)18-15(21)17-11)16-8-9-1-3-12-10(7-9)5-6-22-12/h1,3,5-7,11H,2,4,8H2,(H,16,19)(H2,17,18,20,21)
• InChIKey: QVCDZQUSSNAARV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.63806
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7825932
• LogD (pH = 7.4): 0.78015
• Log P: 0.7826244
• 摩尔折射率: 81.002 cm^3
• 极化性: 32.301537 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 1.55
• LOG S: -2.84
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5