2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}(2H4)-1H-1,3-benzodiazole

• ChemBase编号: 174417
• 分子式: C25H22F6N4O4S
• 平均质量: 588.5219992
• 单一同位素质量: 588.12659552
• SMILES: c1cccc2c1n(c(n2)S(=O)(=O)Cc1c(c(ccn1)OCC(F)(F)F)C)Cc1c(c(ccn1)OCC(F)(F)F)C
• Canonical SMILES: Cc1c(ccnc1Cn1c2ccccc2nc1S(=O)(=O)Cc1nccc(c1C)OCC(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C25H22F6N4O4S/c1-15-18(32-9-7-21(15)38-13-24(26,27)28)11-35-20-6-4-3-5-17(20)34-23(35)40(36,37)12-19-16(2)22(8-10-33-19)39-14-25(29,30)31/h3-10H,11-14H2,1-2H3
• InChIKey: LXJWSKYRBBWSED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}(^2H₄)-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}(^2H₄)-1,3-benzodiazole
• 别名: 1-[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfonyl]]-1H-benzimidazole-d4; Lansoprazole Impurity; N-[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl Lansoprazole-d4 Sulfone

登记号

• PubChem SID: 164230327
• PubChem CID: 71750637

理论计算性质

• Acid pKa: 14.953871
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.2392497
• LogD (pH = 7.4): 5.1915994
• Log P: 5.262544
• 摩尔折射率: 130.8691 cm^3
• 极化性: 50.77595 Å^3
• 极化表面积: 96.2 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - M331022

Labelled Lansoprazole (L175000) impurity.