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

• ChemBase编号: 347713
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: c1(c(CNC(=O)Cc2c(Cl)cccc2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)Cc1ccccc1Cl)CC
• InChI: InChI=1S/C18H22ClN3O/c1-3-22(4-2)18-15(9-7-11-20-18)13-21-17(23)12-14-8-5-6-10-16(14)19/h5-11H,3-4,12-13H2,1-2H3,(H,21,23)
• InChIKey: SUOXWTDQCQNXBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.410138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8528335
• LogD (pH = 7.4): 3.5299714
• Log P: 3.5546901
• 摩尔折射率: 95.5843 cm^3
• 极化性: 36.12016 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.06
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4