3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[3-(morpholin-4-yl)propyl]propanamide

• ChemBase编号: 394745
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)N(CCCN1CCOCC1)C
• InChI: InChI=1S/C22H32N4O4/c1-25(12-5-13-26-14-16-29-17-15-26)22(27)11-10-21-24-23-20(30-21)9-8-18-6-3-4-7-19(18)28-2/h3-4,6-7H,5,8-17H2,1-2H3
• InChIKey: ITLNWMMRKSFHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[3-(morpholin-4-yl)propyl]propanamide
• IUPAC传统名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[3-(morpholin-4-yl)propyl]propanamide
• 别名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[3-(4-morpholinyl)propyl]propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8569438
• LogD (pH = 7.4): 0.5033727
• Log P: 0.6474283
• 摩尔折射率: 116.119 cm^3
• 极化性: 44.05743 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.31
• LOG S: -1.97
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 10