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

• ChemBase编号: 508148
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: n1c(oc(n1)CCC(=O)N1C(CC(=O)OCC)COCC1)c1ccccc1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)CCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H23N3O5/c1-2-26-18(24)12-15-13-25-11-10-22(15)17(23)9-8-16-20-21-19(27-16)14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3
• InChIKey: NGXPCGWJMLZJPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6267574
• LogD (pH = 7.4): 0.62675744
• Log P: 0.62675744
• 摩尔折射率: 108.0812 cm^3
• 极化性: 37.9637 Å^3
• 极化表面积: 94.76 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: 0.62
• LOG S: -3.25
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 6