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

• ChemBase编号: 581700
• 分子式: C19H24ClN3O5
• 平均质量: 409.86396
• 单一同位素质量: 409.14044856
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1noc(c1)COc1ccc(cc1OC)Cl
• InChI: InChI=1S/C19H24ClN3O5/c1-25-10-9-22-5-7-23(8-6-22)19(24)16-12-15(28-21-16)13-27-17-4-3-14(20)11-18(17)26-2/h3-4,11-12H,5-10,13H2,1-2H3
• InChIKey: IYKCQCLNXKIUOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.76558137
• LogD (pH = 7.4): 1.7094117
• Log P: 1.7549545
• 摩尔折射率: 105.3147 cm^3
• 极化性: 40.1394 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.08
• LOG S: -1.91
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 6