{[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 578115
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: c1(cc(c(cc1OCC)CNC(Cc1nccnc1)C)Cl)OC(C)C
• Canonical SMILES: CCOc1cc(CNC(Cc2cnccn2)C)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-5-24-18-9-15(17(20)10-19(18)25-13(2)3)11-23-14(4)8-16-12-21-6-7-22-16/h6-7,9-10,12-14,23H,5,8,11H2,1-4H3
• InChIKey: NPSFOTQKFNMKSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(2-chloro-5-ethoxy-4-isopropoxyphenyl)methyl][1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: (2-chloro-5-ethoxy-4-isopropoxybenzyl)(1-methyl-2-pyrazin-2-ylethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12164335
• LogD (pH = 7.4): 1.7703211
• Log P: 2.9746757
• 摩尔折射率: 99.848 cm^3
• 极化性: 39.3686 Å^3
• 极化表面积: 56.27 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: 1
• Log P: 3.27
• LOG S: -3.64
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 9