5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 433104
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c2c(nc(o2)CC)C)n(nc(n1)CCOC)Cc1cc(ccc1)C
• Canonical SMILES: COCCc1nn(c(n1)c1oc(nc1C)CC)Cc1cccc(c1)C
• InChI: InChI=1S/C19H24N4O2/c1-5-17-20-14(3)18(25-17)19-21-16(9-10-24-4)22-23(19)12-15-8-6-7-13(2)11-15/h6-8,11H,5,9-10,12H2,1-4H3
• InChIKey: DRQRDQJLRIURNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]-1,2,4-triazole
• 别名: 5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-3-(2-methoxyethyl)-1-(3-methylbenzyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.356822
• LogD (pH = 7.4): 3.3568265
• Log P: 3.3568265
• 摩尔折射率: 118.9141 cm^3
• 极化性: 37.144203 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.94
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 7