3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-[2-methyl-2-(morpholin-4-yl)propyl]propanamide

• ChemBase编号: 734490
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: n1c(oc(n1)CCC(=O)NCC(N1CCOCC1)(C)C)C1CCCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1CCCCC1)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C19H32N4O3/c1-19(2,23-10-12-25-13-11-23)14-20-16(24)8-9-17-21-22-18(26-17)15-6-4-3-5-7-15/h15H,3-14H2,1-2H3,(H,20,24)
• InChIKey: IMBACFSGWXOURZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.287513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25700688
• LogD (pH = 7.4): 0.9576678
• Log P: 1.0532092
• 摩尔折射率: 100.83 cm^3
• 极化性: 38.662968 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.86
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7