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

• ChemBase编号: 705806
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(c(cc(cc1OCC)CNC(Cc1nccnc1)C)Cl)OCC=C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OCC)CNC(Cc1nccnc1)C
• InChI: InChI=1S/C19H24ClN3O2/c1-4-8-25-19-17(20)10-15(11-18(19)24-5-2)12-23-14(3)9-16-13-21-6-7-22-16/h4,6-7,10-11,13-14,23H,1,5,8-9,12H2,2-3H3
• InChIKey: RMBFTJNXZWHXNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-[4-(allyloxy)-3-chloro-5-ethoxybenzyl]-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16006804
• LogD (pH = 7.4): 1.2093763
• Log P: 2.9325426
• 摩尔折射率: 99.8433 cm^3
• 极化性: 39.148632 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.37
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 10