[1-(furan-2-yl)ethyl](methyl)({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)amine

• ChemBase编号: 750902
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N(Cc1c(OCCCN2CCN(CC2)C)cccc1)(C(c1occc1)C)C
• Canonical SMILES: CN1CCN(CC1)CCCOc1ccccc1CN(C(c1ccco1)C)C
• InChI: InChI=1S/C22H33N3O2/c1-19(21-10-6-16-26-21)24(3)18-20-8-4-5-9-22(20)27-17-7-11-25-14-12-23(2)13-15-25/h4-6,8-10,16,19H,7,11-15,17-18H2,1-3H3
• InChIKey: AUIQNZGNJLYSIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.108232
• LogD (pH = 7.4): 1.318363
• Log P: 2.88399
• 摩尔折射率: 111.4208 cm^3
• 极化性: 43.421844 Å^3
• 极化表面积: 32.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.16
• 极化表面积: 32.09 Å^2
• 可自由旋转的化学键: 9