2-(2,4-dichlorophenoxy)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 595413
• 分子式: C16H21Cl2NO4
• 平均质量: 362.24824
• 单一同位素质量: 361.08476352
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)COc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C16H21Cl2NO4/c1-19(10-16(11-20)4-6-22-7-5-16)15(21)9-23-14-3-2-12(17)8-13(14)18/h2-3,8,20H,4-7,9-11H2,1H3
• InChIKey: RXDUKUKPQDNTSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.050449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6610732
• LogD (pH = 7.4): 1.6610732
• Log P: 1.6610732
• 摩尔折射率: 89.2973 cm^3
• 极化性: 35.072723 Å^3
• 极化表面积: 59.0 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: 1.45
• LOG S: -3.08
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6