ethyl 2-[4-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)morpholin-3-yl]acetate

• ChemBase编号: 341334
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1C(CC(=O)OCC)COCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H22ClN3O4/c1-2-25-18(23)10-14-12-24-8-7-22(14)11-17-20-16(21-26-17)9-13-5-3-4-6-15(13)19/h3-6,14H,2,7-12H2,1H3
• InChIKey: FIEWLFNWSDEFEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)morpholin-3-yl]acetate
• IUPAC传统名: ethyl 2-[4-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)morpholin-3-yl]acetate
• 别名: ethyl (4-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-3-morpholinyl)acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6329455
• LogD (pH = 7.4): 2.6922445
• Log P: 2.6930554
• 摩尔折射率: 97.7413 cm^3
• 极化性: 37.56979 Å^3
• 极化表面积: 77.69 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: 2.59
• LOG S: -1.68
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6