(3-cyclopentylpropyl)(methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 644191
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1c(noc1CN(CCCC1CCCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)CCCC1CCCC1
• InChI: InChI=1S/C18H25N3O/c1-21(13-7-10-15-8-5-6-9-15)14-17-19-18(20-22-17)16-11-3-2-4-12-16/h2-4,11-12,15H,5-10,13-14H2,1H3
• InChIKey: PGOXSAWBCOFTTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-cyclopentylpropyl)(methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: (3-cyclopentylpropyl)(methyl)[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: (3-cyclopentylpropyl)methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3944767
• LogD (pH = 7.4): 4.113574
• Log P: 4.608789
• 摩尔折射率: 100.3779 cm^3
• 极化性: 34.939945 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 4.58
• LOG S: -3.41
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7