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

• ChemBase编号: 381467
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: c1(C(=O)N2CC(N(CC2)C)C)noc(c1)COc1cc(c(c(c1)C)Cl)C
• Canonical SMILES: CN1CCN(CC1C)C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C19H24ClN3O3/c1-12-7-15(8-13(2)18(12)20)25-11-16-9-17(21-26-16)19(24)23-6-5-22(4)14(3)10-23/h7-9,14H,5-6,10-11H2,1-4H3
• InChIKey: HYNPGNMBDNWQPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0945895
• LogD (pH = 7.4): 3.3078504
• Log P: 3.403019
• 摩尔折射率: 102.3092 cm^3
• 极化性: 38.540054 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: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.54
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4