N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-benzothiophene-5-carboxamide

• ChemBase编号: 346861
• 分子式: C14H15N3O2S
• 平均质量: 289.3528
• 单一同位素质量: 289.08849774
• SMILES: C1(=O)N(CCNC(=O)c2cc3c(scc3)cc2)CCN1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C14H15N3O2S/c18-13(15-4-6-17-7-5-16-14(17)19)11-1-2-12-10(9-11)3-8-20-12/h1-3,8-9H,4-7H2,(H,15,18)(H,16,19)
• InChIKey: OFQCKLNGOMDEQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-benzothiophene-5-carboxamide
• IUPAC传统名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-benzothiophene-5-carboxamide
• 别名: N-[2-(2-oxo-1-imidazolidinyl)ethyl]-1-benzothiophene-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.738809
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.88773125
• LogD (pH = 7.4): 0.88773125
• Log P: 0.88773143
• 摩尔折射率: 77.2679 cm^3
• 极化性: 30.15795 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4