1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(2-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 654384
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCN(CC1C)c1ccccc1OC)C
• InChI: InChI=1S/C19H25N3O3/c1-5-17-20-14(3)18(25-17)19(23)22-11-10-21(12-13(22)2)15-8-6-7-9-16(15)24-4/h6-9,13H,5,10-12H2,1-4H3
• InChIKey: KOBJJSTVUMWAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(2-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(2-methoxyphenyl)-2-methylpiperazine
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-4-(2-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0848863
• LogD (pH = 7.4): 2.0852406
• Log P: 2.0852451
• 摩尔折射率: 96.6064 cm^3
• 极化性: 36.270855 Å^3
• 极化表面积: 58.81 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: 0.72
• LOG S: -2.32
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4