2-(2,4-dichlorophenoxy)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]acetamide

• ChemBase编号: 672797
• 分子式: C16H17Cl2N3O3
• 平均质量: 370.23048
• 单一同位素质量: 369.06469678
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H17Cl2N3O3/c1-10-7-11(2)21(16(23)20-10)6-5-19-15(22)9-24-14-4-3-12(17)8-13(14)18/h3-4,7-8H,5-6,9H2,1-2H3,(H,19,22)
• InChIKey: YDEFZOXLXMJBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.589007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.782273
• LogD (pH = 7.4): 1.7822729
• Log P: 1.7822732
• 摩尔折射率: 93.2364 cm^3
• 极化性: 35.456272 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.56
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6