3-chloro-N-[2-(pyridin-3-yloxy)propyl]thiophene-2-carboxamide

• ChemBase编号: 625005
• 分子式: C13H13ClN2O2S
• 平均质量: 296.77252
• 单一同位素质量: 296.03862635
• SMILES: c1(C(=O)NCC(Oc2cnccc2)C)c(ccs1)Cl
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1sccc1Cl
• InChI: InChI=1S/C13H13ClN2O2S/c1-9(18-10-3-2-5-15-8-10)7-16-13(17)12-11(14)4-6-19-12/h2-6,8-9H,7H2,1H3,(H,16,17)
• InChIKey: PYICHYIVDDROTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(pyridin-3-yloxy)propyl]thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-[2-(pyridin-3-yloxy)propyl]thiophene-2-carboxamide
• 别名: 3-chloro-N-[2-(pyridin-3-yloxy)propyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.952474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3396187
• LogD (pH = 7.4): 2.4064982
• Log P: 2.4074404
• 摩尔折射率: 74.5419 cm^3
• 极化性: 28.696857 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: 2.14
• LOG S: -3.19
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5