4-{3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl}-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 716360
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(nc(nn1CCO)Cc1cc(Cl)ccc1)C1C2(OC(=O)C1)CCCC2
• Canonical SMILES: OCCn1nc(nc1C1CC(=O)OC21CCCC2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClN3O3/c20-14-5-3-4-13(10-14)11-16-21-18(23(22-16)8-9-24)15-12-17(25)26-19(15)6-1-2-7-19/h3-5,10,15,24H,1-2,6-9,11-12H2
• InChIKey: ZWKLANCJXKWRAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl}-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-{5-[(3-chlorophenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl}-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-[3-(3-chlorobenzyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 15.385647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8284655
• LogD (pH = 7.4): 2.8285007
• Log P: 2.8285012
• 摩尔折射率: 109.0727 cm^3
• 极化性: 37.78992 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.44
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5