{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine

• ChemBase编号: 452249
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(nc(on1)CN(CC1CN(CC1)CCOC)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COCCN1CCC(C1)CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C25H32N4O2/c1-28(17-20-13-14-29(18-20)15-16-30-2)19-23-26-25(27-31-23)24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,20,24H,13-19H2,1-2H3
• InChIKey: SIXYYFDGTHHLNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• IUPAC传统名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• 别名: 1-[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]-N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.039516244
• LogD (pH = 7.4): 1.8892095
• Log P: 3.8723896
• 摩尔折射率: 125.1724 cm^3
• 极化性: 47.811966 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.62
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 9