N-{6-[2-(2,4-dichlorophenoxy)ethoxy]-8-hydroxy-2,2-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl}acetamide

• ChemBase编号: 184602
• 分子式: C19H25Cl2NO7
• 平均质量: 450.3103
• 单一同位素质量: 449.10080751
• SMILES: C1(C(C2C(OC1OCCOc1c(cc(cc1)Cl)Cl)COC(O2)(C)C)O)NC(=O)C
• Canonical SMILES: CC(=O)NC1C(OCCOc2ccc(cc2Cl)Cl)OC2C(C1O)OC(OC2)(C)C
• InChI: InChI=1S/C19H25Cl2NO7/c1-10(23)22-15-16(24)17-14(9-27-19(2,3)29-17)28-18(15)26-7-6-25-13-5-4-11(20)8-12(13)21/h4-5,8,14-18,24H,6-7,9H2,1-3H3,(H,22,23)
• InChIKey: UBTBEMLSCQKAMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{6-[2-(2,4-dichlorophenoxy)ethoxy]-8-hydroxy-2,2-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl}acetamide
• IUPAC传统名: N-{6-[2-(2,4-dichlorophenoxy)ethoxy]-8-hydroxy-2,2-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-7-yl}acetamide

登记号

• PubChem SID: 164240512
• PubChem CID: 5212430

理论计算性质

• Acid pKa: 11.643318
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9771152
• LogD (pH = 7.4): 1.9770936
• Log P: 1.9771156
• 摩尔折射率: 104.1447 cm^3
• 极化性: 42.075275 Å^3
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds