methyl({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 783135
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(nocc1)C(N(Cc1c(OCCN2CCN(CC2)C)cccc1)C)C
• Canonical SMILES: CN1CCN(CC1)CCOc1ccccc1CN(C(c1nocc1)C)C
• InChI: InChI=1S/C20H30N4O2/c1-17(19-8-14-26-21-19)23(3)16-18-6-4-5-7-20(18)25-15-13-24-11-9-22(2)10-12-24/h4-8,14,17H,9-13,15-16H2,1-3H3
• InChIKey: OUZJROYJCZIFLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: methyl({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: (1-isoxazol-3-ylethyl)methyl{2-[2-(4-methylpiperazin-1-yl)ethoxy]benzyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2541842
• LogD (pH = 7.4): 1.441338
• Log P: 2.36199
• 摩尔折射率: 105.1594 cm^3
• 极化性: 40.683952 Å^3
• 极化表面积: 44.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.7
• 极化表面积: 44.98 Å^2
• 可自由旋转的化学键: 8