5-({ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine

• ChemBase编号: 594162
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c(onc1CC)CN(Cc1cnc(N(C)C)cc1)CC
• Canonical SMILES: CCN(Cc1onc(n1)CC)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C15H23N5O/c1-5-13-17-15(21-18-13)11-20(6-2)10-12-7-8-14(16-9-12)19(3)4/h7-9H,5-6,10-11H2,1-4H3
• InChIKey: NXFGWSBFNGDEAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-({ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine
• 别名: 5-({ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.723512
• LogD (pH = 7.4): 2.6829782
• Log P: 2.7236102
• 摩尔折射率: 85.7415 cm^3
• 极化性: 31.448473 Å^3
• 极化表面积: 58.29 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: 2.1
• LOG S: -2.1
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7