N-[2-(3-chlorophenoxy)ethyl]-6-(methoxymethyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 779129
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: C(=O)(c1nc(COC)ccc1)N(CCOc1cc(Cl)ccc1)C
• Canonical SMILES: COCc1cccc(n1)C(=O)N(CCOc1cccc(c1)Cl)C
• InChI: InChI=1S/C17H19ClN2O3/c1-20(9-10-23-15-7-3-5-13(18)11-15)17(21)16-8-4-6-14(19-16)12-22-2/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: KPRZWLLXCKFUEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenoxy)ethyl]-6-(methoxymethyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-[2-(3-chlorophenoxy)ethyl]-6-(methoxymethyl)-N-methylpyridine-2-carboxamide
• 别名: N-[2-(3-chlorophenoxy)ethyl]-6-(methoxymethyl)-N-methylpyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6447582
• LogD (pH = 7.4): 2.644759
• Log P: 2.644759
• 摩尔折射率: 88.8028 cm^3
• 极化性: 34.32716 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.38
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7