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

• ChemBase编号: 763263
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: c1(C(=O)N2CC(N(CC2)C)C)noc(c1)COc1c(cc(cc1)Cl)OC
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N1CCN(C(C1)C)C
• InChI: InChI=1S/C18H22ClN3O4/c1-12-10-22(7-6-21(12)2)18(23)15-9-14(26-20-15)11-25-16-5-4-13(19)8-17(16)24-3/h4-5,8-9,12H,6-7,10-11H2,1-3H3
• InChIKey: OJZQWOYFDKHSEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.91007614
• LogD (pH = 7.4): 2.1233366
• Log P: 2.218505
• 摩尔折射率: 98.69 cm^3
• 极化性: 37.575287 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.4
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4