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

• ChemBase编号: 437929
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c(noc1CN(CC1CN(CC1)C(C)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)CC1CCN(C1)C(C)C
• InChI: InChI=1S/C18H26N4O/c1-14(2)22-10-9-15(12-22)11-21(3)13-17-19-18(20-23-17)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3
• InChIKey: PDUVBSKDHKZION-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}amine
• IUPAC传统名: [(1-isopropylpyrrolidin-3-yl)methyl](methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: 1-(1-isopropyl-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): -1.3261815
• LogD (pH = 7.4): 0.47612935
• Log P: 3.0951474
• 摩尔折射率: 104.6916 cm^3
• 极化性: 36.46382 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -1.4
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5