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

• ChemBase编号: 342744
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: n1c(onc1C)CN(CC(c1ccccc1)C)C
• Canonical SMILES: CN(CC(c1ccccc1)C)Cc1onc(n1)C
• InChI: InChI=1S/C14H19N3O/c1-11(13-7-5-4-6-8-13)9-17(3)10-14-15-12(2)16-18-14/h4-8,11H,9-10H2,1-3H3
• InChIKey: MGZHEEYUELLDMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.75330067
• LogD (pH = 7.4): 2.4094095
• Log P: 2.7850442
• 摩尔折射率: 73.0074 cm^3
• 极化性: 27.445505 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -1.77
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5