[2,2-dimethyl-3-(morpholin-4-yl)propyl](ethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine

• ChemBase编号: 369552
• 分子式: C18H34N4O2
• 平均质量: 338.48816
• 单一同位素质量: 338.26817635
• SMILES: n1c(noc1CC(C)C)CN(CC(CN1CCOCC1)(C)C)CC
• Canonical SMILES: CCN(CC(CN1CCOCC1)(C)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H34N4O2/c1-6-21(12-16-19-17(24-20-16)11-15(2)3)13-18(4,5)14-22-7-9-23-10-8-22/h15H,6-14H2,1-5H3
• InChIKey: ALPPDMGBCTVKCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,2-dimethyl-3-(morpholin-4-yl)propyl](ethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: [2,2-dimethyl-3-(morpholin-4-yl)propyl](ethyl){[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}amine
• 别名: (2,2-dimethyl-3-morpholin-4-ylpropyl)ethyl[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6952641
• LogD (pH = 7.4): 2.511923
• Log P: 2.9285567
• 摩尔折射率: 98.4116 cm^3
• 极化性: 37.837955 Å^3
• 极化表面积: 54.63 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: 3.01
• LOG S: -3.23
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 9