({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)(methyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 771789
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: n1c(onc1C)CN(Cc1c(c(CN2CCN(CC2)CC)cc(c1)C)C)C
• Canonical SMILES: CCN1CCN(CC1)Cc1cc(C)cc(c1C)CN(Cc1onc(n1)C)C
• InChI: InChI=1S/C21H33N5O/c1-6-25-7-9-26(10-8-25)14-20-12-16(2)11-19(17(20)3)13-24(5)15-21-22-18(4)23-27-21/h11-12H,6-10,13-15H2,1-5H3
• InChIKey: OKCLFQGMDXJONX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.84681547
• LogD (pH = 7.4): 1.859081
• Log P: 3.2385647
• 摩尔折射率: 113.2046 cm^3
• 极化性: 42.58234 Å^3
• 极化表面积: 48.64 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: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.61
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 7