N-(1-benzothiophen-5-ylmethyl)-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 507676
• 分子式: C16H14N2O2S
• 平均质量: 298.35956
• 单一同位素质量: 298.0775987
• SMILES: c12c(scc1)ccc(c2)CNC(=O)COc1cnccc1
• Canonical SMILES: O=C(COc1cccnc1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C16H14N2O2S/c19-16(11-20-14-2-1-6-17-10-14)18-9-12-3-4-15-13(8-12)5-7-21-15/h1-8,10H,9,11H2,(H,18,19)
• InChIKey: VDLPHCFLDHIWMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-2-(pyridin-3-yloxy)acetamide
• 别名: N-(1-benzothien-5-ylmethyl)-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.9754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0274532
• LogD (pH = 7.4): 2.0922084
• Log P: 2.0931168
• 摩尔折射率: 81.1205 cm^3
• 极化性: 32.59063 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: 3.98
• LOG S: -4.78
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5