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

• ChemBase编号: 472617
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: s1c(C(=O)NCCN2C(=O)NCC2)ccc1C1OCCC1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C14H19N3O3S/c18-13(15-5-7-17-8-6-16-14(17)19)12-4-3-11(21-12)10-2-1-9-20-10/h3-4,10H,1-2,5-9H2,(H,15,18)(H,16,19)
• InChIKey: PCQXRRVIMYPAOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(2-oxo-1-imidazolidinyl)ethyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.113282
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.39836866
• LogD (pH = 7.4): 0.39836794
• Log P: 0.3983687
• 摩尔折射率: 79.3801 cm^3
• 极化性: 30.090809 Å^3
• 极化表面积: 70.67 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: 0.34
• LOG S: -3.06
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5