5-(oxolan-2-yl)-N-[2-(quinolin-8-yloxy)ethyl]thiophene-2-carboxamide

• ChemBase编号: 715248
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: s1c(C(=O)NCCOc2c3ncccc3ccc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C20H20N2O3S/c23-20(18-9-8-17(26-18)15-7-3-12-24-15)22-11-13-25-16-6-1-4-14-5-2-10-21-19(14)16/h1-2,4-6,8-10,15H,3,7,11-13H2,(H,22,23)
• InChIKey: AVJFOCYXXBEECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-[2-(quinolin-8-yloxy)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-[2-(quinolin-8-yloxy)ethyl]thiophene-2-carboxamide
• 别名: N-[2-(8-quinolinyloxy)ethyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.857139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2349675
• LogD (pH = 7.4): 3.2359164
• Log P: 3.2359285
• 摩尔折射率: 99.9589 cm^3
• 极化性: 39.726234 Å^3
• 极化表面积: 60.45 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: 2.29
• LOG S: -3.84
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6