2-(2,4-dichlorophenoxy)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide

• ChemBase编号: 360662
• 分子式: C17H18Cl2N2O3
• 平均质量: 369.24242
• 单一同位素质量: 368.06944781
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C17H18Cl2N2O3/c1-12-4-2-5-17(23)21(12)9-3-8-20-16(22)11-24-15-7-6-13(18)10-14(15)19/h2,4-7,10H,3,8-9,11H2,1H3,(H,20,22)
• InChIKey: XVYODZHKXGEQNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.7335825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2494261
• LogD (pH = 7.4): 2.249426
• Log P: 2.2494261
• 摩尔折射率: 96.5918 cm^3
• 极化性: 36.286156 Å^3
• 极化表面积: 58.64 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: 2.93
• LOG S: -4.39
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 7