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

• ChemBase编号: 668921
• 分子式: C20H30N4O5
• 平均质量: 406.476
• 单一同位素质量: 406.22162008
• SMILES: c1(nc(on1)CN(CCCN1CCOCC1)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(CCCN1CCOCC1)C
• InChI: InChI=1S/C20H30N4O5/c1-23(8-5-9-24-10-12-28-13-11-24)14-17-21-20(22-29-17)15-6-7-16(25-2)19(27-4)18(15)26-3/h6-7H,5,8-14H2,1-4H3
• InChIKey: NUZVWKAVMDEDQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.1975195
• LogD (pH = 7.4): 0.8474719
• Log P: 1.4404217
• 摩尔折射率: 121.3035 cm^3
• 极化性: 42.89006 Å^3
• 极化表面积: 82.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 0.92
• LOG S: 0.19
• 极化表面积: 82.32 Å^2
• 可自由旋转的化学键: 7