[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl](methyl)[(1-methylpyrrolidin-3-yl)methyl]amine

• ChemBase编号: 842430
• 分子式: C17H27ClN2O2
• 平均质量: 326.86148
• 单一同位素质量: 326.17610579
• SMILES: c1(c(cc(c(c1)OCC)OC)Cl)CN(CC1CN(CC1)C)C
• Canonical SMILES: CCOc1cc(CN(CC2CCN(C2)C)C)c(cc1OC)Cl
• InChI: InChI=1S/C17H27ClN2O2/c1-5-22-17-8-14(15(18)9-16(17)21-4)12-20(3)11-13-6-7-19(2)10-13/h8-9,13H,5-7,10-12H2,1-4H3
• InChIKey: DFHDZGAOACQJBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-5-ethoxy-4-methoxyphenyl)methyl](methyl)[(1-methylpyrrolidin-3-yl)methyl]amine
• IUPAC传统名: [(2-chloro-5-ethoxy-4-methoxyphenyl)methyl](methyl)[(1-methylpyrrolidin-3-yl)methyl]amine
• 别名: (2-chloro-5-ethoxy-4-methoxybenzyl)methyl[(1-methylpyrrolidin-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8203405
• LogD (pH = 7.4): 0.32891384
• Log P: 2.6445477
• 摩尔折射率: 92.6498 cm^3
• 极化性: 36.122417 Å^3
• 极化表面积: 24.94 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: 0
• Log P: 3.43
• LOG S: -3.5
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7