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

• ChemBase编号: 456424
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N2CC(N(c3c(OC)cccc3)CC2)(C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCN(C(C1)(C)C)c1ccccc1OC)C
• InChI: InChI=1S/C20H27N3O3/c1-6-17-21-14(2)18(26-17)19(24)22-11-12-23(20(3,4)13-22)15-9-7-8-10-16(15)25-5/h7-10H,6,11-13H2,1-5H3
• InChIKey: TYKURWZXVOGHOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3655837
• LogD (pH = 7.4): 2.3658187
• Log P: 2.3658216
• 摩尔折射率: 101.2446 cm^3
• 极化性: 38.107433 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: 1.26
• LOG S: -2.88
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4