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

• ChemBase编号: 413372
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1c(noc1CN(CCCN1CCOCC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(CCCN1CCOCC1)C
• InChI: InChI=1S/C18H26N4O3/c1-21(8-3-9-22-10-12-24-13-11-22)14-17-19-18(20-25-17)15-4-6-16(23-2)7-5-15/h4-7H,3,8-14H2,1-2H3
• InChIKey: BMRMRMBSGZJWDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8096847
• LogD (pH = 7.4): 1.2371318
• Log P: 1.83259
• 摩尔折射率: 108.3771 cm^3
• 极化性: 37.820145 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.1
• LOG S: 0.28
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 7