3-cyclobutyl-1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 717585
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)C1CCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)Cn1cnc(n1)C1CCC1)C)OC
• InChI: InChI=1S/C19H22N4O3/c1-12-16(10-23-11-20-18(22-23)13-5-4-6-13)21-19(26-12)15-9-14(24-2)7-8-17(15)25-3/h7-9,11,13H,4-6,10H2,1-3H3
• InChIKey: OTCOSMDDVONXLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclobutyl-1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 3-cyclobutyl-1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9913926
• LogD (pH = 7.4): 2.9915195
• Log P: 2.9915211
• 摩尔折射率: 118.7376 cm^3
• 极化性: 37.24162 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.05
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6