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

• ChemBase编号: 428709
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1c(noc1CN(CC(N1CCOCC1)(C)C)C)c1cnccc1
• Canonical SMILES: CN(CC(N1CCOCC1)(C)C)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H25N5O2/c1-17(2,22-7-9-23-10-8-22)13-21(3)12-15-19-16(20-24-15)14-5-4-6-18-11-14/h4-6,11H,7-10,12-13H2,1-3H3
• InChIKey: PLXHPYAMYUAGSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-methyl-2-(morpholin-4-yl)propyl]{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[2-methyl-2-(morpholin-4-yl)propyl]{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N,2-dimethyl-2-(4-morpholinyl)-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0796527
• LogD (pH = 7.4): 0.6876039
• Log P: 1.2872868
• 摩尔折射率: 103.9486 cm^3
• 极化性: 36.253693 Å^3
• 极化表面积: 67.52 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: 7
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.27
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 6