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

• ChemBase编号: 728081
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1c(onc1Cc1ccccc1)CN(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(Cc1onc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C19H28N4O2/c1-22(13-17-8-9-23(14-17)10-11-24-2)15-19-20-18(21-25-19)12-16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3
• InChIKey: LEELHQICCFIXDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• IUPAC传统名: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• 别名: 1-(3-benzyl-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): -1.7420152
• LogD (pH = 7.4): 0.19335437
• Log P: 2.1785805
• 摩尔折射率: 100.5029 cm^3
• 极化性: 38.21921 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.33
• LOG S: -0.76
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8