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

• ChemBase编号: 319497
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c(noc1CN(CC1CN(CC(C)C)CC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)CC1CCN(C1)CC(C)C
• InChI: InChI=1S/C19H28N4O/c1-15(2)11-23-10-9-16(13-23)12-22(3)14-18-20-19(21-24-18)17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3
• InChIKey: SKFUFJDQWXOTMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylpropyl)pyrrolidin-3-yl]methyl})[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: methyl({[1-(2-methylpropyl)pyrrolidin-3-yl]methyl})[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: 1-(1-isobutyl-3-pyrrolidinyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9094943
• LogD (pH = 7.4): 0.6567716
• Log P: 3.5587626
• 摩尔折射率: 109.2684 cm^3
• 极化性: 38.30856 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -1.92
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6