N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 511258
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(NC(CN1CCN(CC1)C)(C)C)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NC(CN1CCN(CC1)C)(C)C
• InChI: InChI=1S/C20H31N3O2/c1-16(2)14-25-18-8-6-7-17(13-18)19(24)21-20(3,4)15-23-11-9-22(5)10-12-23/h6-8,13H,1,9-12,14-15H2,2-5H3,(H,21,24)
• InChIKey: KHDFEEPPYPSNNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[1,1-dimethyl-2-(4-methylpiperazin-1-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.786866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1681235
• LogD (pH = 7.4): 1.6058875
• Log P: 2.4274178
• 摩尔折射率: 103.0672 cm^3
• 极化性: 39.864307 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.81
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7