{[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}[(6-chloropyridin-3-yl)methyl]amine

• ChemBase编号: 597918
• 分子式: C18H22Cl2N2O2
• 平均质量: 369.28548
• 单一同位素质量: 368.10583331
• SMILES: c1(cc(c(cc1OCC)CNCc1cnc(Cl)cc1)Cl)OC(C)C
• Canonical SMILES: CCOc1cc(CNCc2ccc(nc2)Cl)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C18H22Cl2N2O2/c1-4-23-16-7-14(15(19)8-17(16)24-12(2)3)11-21-9-13-5-6-18(20)22-10-13/h5-8,10,12,21H,4,9,11H2,1-3H3
• InChIKey: ADDBFEGBBOFCAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}[(6-chloropyridin-3-yl)methyl]amine
• IUPAC传统名: [(2-chloro-5-ethoxy-4-isopropoxyphenyl)methyl][(6-chloropyridin-3-yl)methyl]amine
• 别名: (2-chloro-5-ethoxy-4-isopropoxybenzyl)[(6-chloropyridin-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0811732
• LogD (pH = 7.4): 3.779285
• Log P: 4.2815104
• 摩尔折射率: 99.275 cm^3
• 极化性: 38.591156 Å^3
• 极化表面积: 43.38 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: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.11
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 8