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

• ChemBase编号: 606685
• 分子式: C21H32N4O5
• 平均质量: 420.50258
• 单一同位素质量: 420.23727014
• SMILES: c1(nc(on1)CN(CCCCN1CCOCC1)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(CCCCN1CCOCC1)C
• InChI: InChI=1S/C21H32N4O5/c1-24(9-5-6-10-25-11-13-29-14-12-25)15-18-22-21(23-30-18)16-7-8-17(26-2)20(28-4)19(16)27-3/h7-8H,5-6,9-15H2,1-4H3
• InChIKey: FFLWPLDBONJIRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.9702208
• LogD (pH = 7.4): 1.1441731
• Log P: 1.9159654
• 摩尔折射率: 125.9481 cm^3
• 极化性: 44.72657 Å^3
• 极化表面积: 82.32 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.82
• LOG S: -0.26
• 极化表面积: 82.32 Å^2
• 可自由旋转的化学键: 8