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

• ChemBase编号: 757134
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(noc1CNC(CN1CCOCC1)C)c1c(C)cccc1
• Canonical SMILES: CC(CN1CCOCC1)NCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C17H24N4O2/c1-13-5-3-4-6-15(13)17-19-16(23-20-17)11-18-14(2)12-21-7-9-22-10-8-21/h3-6,14,18H,7-12H2,1-2H3
• InChIKey: LROCNTIQXUUNIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66110224
• LogD (pH = 7.4): 2.2135596
• Log P: 2.4579644
• 摩尔折射率: 101.2138 cm^3
• 极化性: 35.22481 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: 2.64
• LOG S: -2.75
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 6