N-[2-(pyridin-3-yloxy)ethyl]-1-benzothiophene-5-carboxamide

• ChemBase编号: 435681
• 分子式: C16H14N2O2S
• 平均质量: 298.35956
• 单一同位素质量: 298.0775987
• SMILES: C(=O)(c1cc2c(scc2)cc1)NCCOc1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)NCCOc1cccnc1
• InChI: InChI=1S/C16H14N2O2S/c19-16(13-3-4-15-12(10-13)5-9-21-15)18-7-8-20-14-2-1-6-17-11-14/h1-6,9-11H,7-8H2,(H,18,19)
• InChIKey: NXZKHLCMXQIWNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yloxy)ethyl]-1-benzothiophene-5-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-yloxy)ethyl]-1-benzothiophene-5-carboxamide
• 别名: N-[2-(3-pyridinyloxy)ethyl]-1-benzothiophene-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.925518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2806816
• LogD (pH = 7.4): 2.3490005
• Log P: 2.3499641
• 摩尔折射率: 81.7685 cm^3
• 极化性: 32.378567 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 3.04
• LOG S: -4.32
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5