[(5-chloro-2,4-dimethoxyphenyl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 504975
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: c1(c(cc(c(c1)Cl)OC)OC)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: COc1cc(OC)c(cc1CN(C(Cc1nccc(c1)C)C)C)Cl
• InChI: InChI=1S/C19H25ClN2O2/c1-13-6-7-21-16(8-13)9-14(2)22(3)12-15-10-17(20)19(24-5)11-18(15)23-4/h6-8,10-11,14H,9,12H2,1-5H3
• InChIKey: GATTZLHVYIIXIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-2,4-dimethoxyphenyl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(5-chloro-2,4-dimethoxyphenyl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: (5-chloro-2,4-dimethoxybenzyl)methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2511
• LogD (pH = 7.4): 3.0617533
• Log P: 3.9586265
• 摩尔折射率: 98.4248 cm^3
• 极化性: 38.35241 Å^3
• 极化表面积: 34.59 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: 3.75
• LOG S: -2.64
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7