4-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-1,2-dimethylpiperazine

• ChemBase编号: 646385
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2CC(N(CC2)C)C)noc(c1)COc1c(ccc(c1)C)C
• Canonical SMILES: CN1CCN(CC1C)C(=O)c1noc(c1)COc1cc(C)ccc1C
• InChI: InChI=1S/C19H25N3O3/c1-13-5-6-14(2)18(9-13)24-12-16-10-17(20-25-16)19(23)22-8-7-21(4)15(3)11-22/h5-6,9-10,15H,7-8,11-12H2,1-4H3
• InChIKey: XFULURGDTIHSDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-1,2-dimethylpiperazine
• IUPAC传统名: 4-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-1,2-dimethylpiperazine
• 别名: 4-({5-[(2,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-1,2-dimethylpiperazine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4905448
• LogD (pH = 7.4): 2.7038057
• Log P: 2.7989743
• 摩尔折射率: 97.5044 cm^3
• 极化性: 36.64929 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.19
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4