2-methyl-2-phenyl-N-[2-(pyridin-3-yloxy)propyl]propanamide

• ChemBase编号: 330293
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C(=O)(C(c1ccccc1)(C)C)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C18H22N2O2/c1-14(22-16-10-7-11-19-13-16)12-20-17(21)18(2,3)15-8-5-4-6-9-15/h4-11,13-14H,12H2,1-3H3,(H,20,21)
• InChIKey: YVBVQNLWVWEIMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-phenyl-N-[2-(pyridin-3-yloxy)propyl]propanamide
• IUPAC传统名: 2-methyl-2-phenyl-N-[2-(pyridin-3-yloxy)propyl]propanamide
• 别名: 2-methyl-2-phenyl-N-[2-(pyridin-3-yloxy)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.298814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9018586
• LogD (pH = 7.4): 2.968739
• Log P: 2.9696803
• 摩尔折射率: 85.9741 cm^3
• 极化性: 33.800755 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.46
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6