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

• ChemBase编号: 406089
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CC(N(c3c(OC)cccc3)CC2)(C)C)c(C2CC2)ocn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C20H25N3O3/c1-20(2)12-22(19(24)17-18(14-8-9-14)26-13-21-17)10-11-23(20)15-6-4-5-7-16(15)25-3/h4-7,13-14H,8-12H2,1-3H3
• InChIKey: AEZFDFMDUGRBMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC传统名: 4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[(5-cyclopropyl-1,3-oxazol-4-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): 2.4997933
• LogD (pH = 7.4): 2.500028
• Log P: 2.5000308
• 摩尔折射率: 99.6791 cm^3
• 极化性: 37.460526 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: 1.64
• LOG S: -3.19
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4