[(3-chloro-4,5-diethoxyphenyl)methyl](methyl)[1-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 745840
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: c1(c(cc(CN(C(c2ncccc2)C)C)cc1OCC)Cl)OCC
• Canonical SMILES: CCOc1cc(cc(c1OCC)Cl)CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C19H25ClN2O2/c1-5-23-18-12-15(11-16(20)19(18)24-6-2)13-22(4)14(3)17-9-7-8-10-21-17/h7-12,14H,5-6,13H2,1-4H3
• InChIKey: WGLOZRXPLGZCCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-4,5-diethoxyphenyl)methyl](methyl)[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: [(3-chloro-4,5-diethoxyphenyl)methyl](methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: (3-chloro-4,5-diethoxybenzyl)methyl(1-pyridin-2-ylethyl)amine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.83
• LOG S: -2.7
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.5548115
• LogD (pH = 7.4): 3.925394
• Log P: 4.0739975
• 摩尔折射率: 98.2565 cm^3
• 极化性: 38.514782 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0