N-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 318375
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(CCOc1cc(Cl)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1c(C)cc([nH]c1=O)C)CCOc1cccc(c1)Cl
• InChI: InChI=1S/C18H21ClN2O3/c1-4-21(8-9-24-15-7-5-6-14(19)11-15)18(23)16-12(2)10-13(3)20-17(16)22/h5-7,10-11H,4,8-9H2,1-3H3,(H,20,22)
• InChIKey: BIAOAKDOIZUBOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.033943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2948494
• LogD (pH = 7.4): 2.2947614
• Log P: 2.2948508
• 摩尔折射率: 95.9419 cm^3
• 极化性: 36.195442 Å^3
• 极化表面积: 58.64 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: 3.02
• LOG S: -4.33
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6