[1-(morpholin-4-yl)propan-2-yl][(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 708589
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(oc(n1)CNC(CN1CCOCC1)C)c1ccccc1
• Canonical SMILES: CC(CN1CCOCC1)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C16H22N4O2/c1-13(12-20-7-9-21-10-8-20)17-11-15-18-19-16(22-15)14-5-3-2-4-6-14/h2-6,13,17H,7-12H2,1H3
• InChIKey: CUFVVIZFJVXLQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(morpholin-4-yl)propan-2-yl][(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: [1-(morpholin-4-yl)propan-2-yl][(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: (1-methyl-2-morpholin-4-ylethyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0330209
• LogD (pH = 7.4): 0.5523021
• Log P: 0.8276902
• 摩尔折射率: 96.1726 cm^3
• 极化性: 33.46228 Å^3
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.59
• LOG S: -0.9
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 6