N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-methoxyacetamide

• ChemBase编号: 512240
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(c(CNC(=O)COC)cccn1)N(CC)CC
• Canonical SMILES: COCC(=O)NCc1cccnc1N(CC)CC
• InChI: InChI=1S/C13H21N3O2/c1-4-16(5-2)13-11(7-6-8-14-13)9-15-12(17)10-18-3/h6-8H,4-5,9-10H2,1-3H3,(H,15,17)
• InChIKey: WAOYMSVFOMGSFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-methoxyacetamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-methoxyacetamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.175119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2403326
• LogD (pH = 7.4): 0.91746557
• Log P: 0.9421842
• 摩尔折射率: 72.511 cm^3
• 极化性: 27.203476 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.5
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3