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

• ChemBase编号: 467779
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: n1c(oc(n1)CCC(=O)N(CCCCN1CCOCC1)C)C1CCCCC1
• Canonical SMILES: O=C(N(CCCCN1CCOCC1)C)CCc1nnc(o1)C1CCCCC1
• InChI: InChI=1S/C20H34N4O3/c1-23(11-5-6-12-24-13-15-26-16-14-24)19(25)10-9-18-21-22-20(27-18)17-7-3-2-4-8-17/h17H,2-16H2,1H3
• InChIKey: UXPKHHJFGQABIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.66809267
• LogD (pH = 7.4): 0.8907185
• Log P: 1.157056
• 摩尔折射率: 106.1797 cm^3
• 极化性: 40.498547 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.29
• LOG S: -2.27
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 9