2-(2,4-dichlorophenoxy)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]acetamide

• ChemBase编号: 853105
• 分子式: C14H17Cl2NO4
• 平均质量: 334.19508
• 单一同位素质量: 333.05346339
• SMILES: N([C@@H]1[C@@H](O)COC1)(C(=O)COc1c(cc(cc1)Cl)Cl)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H17Cl2NO4/c1-2-17(11-6-20-7-12(11)18)14(19)8-21-13-4-3-9(15)5-10(13)16/h3-5,11-12,18H,2,6-8H2,1H3/t11-,12-/m0/s1
• InChIKey: PDBTXEKRACHAQS-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.725612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7097963
• LogD (pH = 7.4): 1.7097962
• Log P: 1.7097963
• 摩尔折射率: 79.2868 cm^3
• 极化性: 31.423826 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.89
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5