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

• ChemBase编号: 373073
• 分子式: C23H31N3O5
• 平均质量: 429.50934
• 单一同位素质量: 429.22637111
• SMILES: N1(C(=O)CCc2nnc(o2)CCCCc2ccccc2)C(CC(=O)OCC)COCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C23H31N3O5/c1-2-30-23(28)16-19-17-29-15-14-26(19)22(27)13-12-21-25-24-20(31-21)11-7-6-10-18-8-4-3-5-9-18/h3-5,8-9,19H,2,6-7,10-17H2,1H3
• InChIKey: OMOQDXRZZDYZQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}morpholin-3-yl)acetate
• IUPAC传统名: ethyl 2-(4-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}morpholin-3-yl)acetate
• 别名: ethyl (4-{3-[5-(4-phenylbutyl)-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): 1.8930976
• LogD (pH = 7.4): 1.8930978
• Log P: 1.8930978
• 摩尔折射率: 115.9452 cm^3
• 极化性: 44.484512 Å^3
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.8
• LOG S: -4.75
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 10