4-{1-[(2-chloro-6-fluorophenyl)methyl]-3-ethyl-1H-1,2,4-triazol-5-yl}-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 687459
• 分子式: C19H21ClFN3O2
• 平均质量: 377.8403432
• 单一同位素质量: 377.13063283
• SMILES: c1(n(nc(n1)CC)Cc1c(Cl)cccc1F)C1C2(OC(=O)C1)CCCC2
• Canonical SMILES: CCc1nc(n(n1)Cc1c(F)cccc1Cl)C1CC(=O)OC21CCCC2
• InChI: InChI=1S/C19H21ClFN3O2/c1-2-16-22-18(13-10-17(25)26-19(13)8-3-4-9-19)24(23-16)11-12-14(20)6-5-7-15(12)21/h5-7,13H,2-4,8-11H2,1H3
• InChIKey: YUNVMOBHOBSVFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-chloro-6-fluorophenyl)methyl]-3-ethyl-1H-1,2,4-triazol-5-yl}-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-{2-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl}-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-[1-(2-chloro-6-fluorobenzyl)-3-ethyl-1H-1,2,4-triazol-5-yl]-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.236064
• LogD (pH = 7.4): 4.2361097
• Log P: 4.23611
• 摩尔折射率: 107.5144 cm^3
• 极化性: 36.87417 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.11
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 4