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

• ChemBase编号: 604741
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1c(noc1C)CN(Cc1c(OCCN2CCN(CC2)C)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1OCCN1CCN(CC1)C)Cc1noc(n1)C
• InChI: InChI=1S/C19H29N5O2/c1-16-20-19(21-26-16)15-23(3)14-17-6-4-5-7-18(17)25-13-12-24-10-8-22(2)9-11-24/h4-7H,8-15H2,1-3H3
• InChIKey: IGSTVHJQAWSZQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0653934
• LogD (pH = 7.4): 0.8816945
• Log P: 1.7619692
• 摩尔折射率: 104.3132 cm^3
• 极化性: 39.731014 Å^3
• 极化表面积: 57.87 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: 7
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.52
• 极化表面积: 57.87 Å^2
• 可自由旋转的化学键: 8