({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(ethyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 594472
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: n1c(noc1C)CN(Cc1cc(c(cc1C)C)CN1CCN(CC1)C)CC
• Canonical SMILES: CCN(Cc1cc(CN2CCN(CC2)C)c(cc1C)C)Cc1noc(n1)C
• InChI: InChI=1S/C21H33N5O/c1-6-25(15-21-22-18(4)27-23-21)13-19-12-20(17(3)11-16(19)2)14-26-9-7-24(5)8-10-26/h11-12H,6-10,13-15H2,1-5H3
• InChIKey: QCJXIUFKPJYFLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(ethyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: ({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(ethyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: N-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzyl}-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.305288
• LogD (pH = 7.4): 2.0700135
• Log P: 3.2385647
• 摩尔折射率: 113.2046 cm^3
• 极化性: 42.583023 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