2,6-dichloro-4-[4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]pyridine

• ChemBase编号: 86376
• 分子式: C22H22Cl2N2S
• 平均质量: 417.39448
• 单一同位素质量: 416.08807507
• SMILES: n1c(c2cc(nc(c2)Cl)Cl)scc1c1ccc2c(c1)C(CCC2(C)C)(C)C
• Canonical SMILES: Clc1nc(Cl)cc(c1)c1scc(n1)c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C22H22Cl2N2S/c1-21(2)7-8-22(3,4)16-9-13(5-6-15(16)21)17-12-27-20(25-17)14-10-18(23)26-19(24)11-14/h5-6,9-12H,7-8H2,1-4H3
• InChIKey: WQLLHTCEFBXCQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-4-[4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]pyridine
• IUPAC传统名: 2,6-dichloro-4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]pyridine
• 别名: 2,6-dichloro-4-[4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]pyridine

登记号

• MDL号: MFCD01765241
• PubChem SID: 162073492
• PubChem CID: 2798644

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.747004
• LogD (pH = 7.4): 7.747042
• Log P: 7.7470427
• 摩尔折射率: 126.2371 cm^3
• 极化性: 46.142532 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false