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

• ChemBase编号: 383259
• 分子式: C21H32N4O4
• 平均质量: 404.50318
• 单一同位素质量: 404.24235552
• SMILES: c1(nc(on1)CN(CC(CN1CCCC1)C)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(CC(CN1CCCC1)C)C
• InChI: InChI=1S/C21H32N4O4/c1-15(13-25-10-6-7-11-25)12-24(2)14-18-22-21(23-29-18)16-8-9-17(26-3)20(28-5)19(16)27-4/h8-9,15H,6-7,10-14H2,1-5H3
• InChIKey: WNJAXJDHKAIPSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-methyl-3-(pyrrolidin-1-yl)propyl]{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[2-methyl-3-(pyrrolidin-1-yl)propyl]{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N,2-dimethyl-3-(1-pyrrolidinyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.7992551
• LogD (pH = 7.4): -0.055816736
• Log P: 2.5896094
• 摩尔折射率: 124.1864 cm^3
• 极化性: 44.018703 Å^3
• 极化表面积: 73.09 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: 8
• 质子供体: 0
• Log P: 1.97
• LOG S: -1.17
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 7