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

• ChemBase编号: 474260
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(onc(c1)CC)CN(Cc1c(c(CN2CCN(CC2)C)cc(c1)C)C)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1cc(C)cc(c1C)CN1CCN(CC1)C)C
• InChI: InChI=1S/C22H34N4O/c1-6-21-13-22(27-23-21)16-25(5)14-19-11-17(2)12-20(18(19)3)15-26-9-7-24(4)8-10-26/h11-13H,6-10,14-16H2,1-5H3
• InChIKey: NBLWABKZBVGABU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)[(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine
• IUPAC传统名: ({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)[(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine
• 别名: 1-{2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}-N-[(3-ethylisoxazol-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2972543
• LogD (pH = 7.4): 2.0380666
• Log P: 3.5709274
• 摩尔折射率: 114.4264 cm^3
• 极化性: 43.467537 Å^3
• 极化表面积: 35.75 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: 2.32
• LOG S: -2.88
• 极化表面积: 35.75 Å^2
• 可自由旋转的化学键: 7