N-[(2-ethoxypyridin-3-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 575461
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C19H24N4O2/c1-2-25-19-16(8-6-10-21-19)14-22-18(24)17(23-11-3-4-12-23)15-7-5-9-20-13-15/h5-10,13,17H,2-4,11-12,14H2,1H3,(H,22,24)
• InChIKey: NMLLQKOSUNYPAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[(2-ethoxy-3-pyridinyl)methyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.884434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.033691846
• LogD (pH = 7.4): 1.3540068
• Log P: 1.5098356
• 摩尔折射率: 96.5146 cm^3
• 极化性: 37.376476 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.48
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7