4-[({[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)methyl]-N-methylbenzamide

• ChemBase编号: 865013
• 分子式: C19H20Cl2N2O2
• 平均质量: 379.2803
• 单一同位素质量: 378.09018325
• SMILES: c1(c(cc(cc1Cl)CNCc1ccc(C(=O)NC)cc1)Cl)OCC=C
• Canonical SMILES: CNC(=O)c1ccc(cc1)CNCc1cc(Cl)c(c(c1)Cl)OCC=C
• InChI: InChI=1S/C19H20Cl2N2O2/c1-3-8-25-18-16(20)9-14(10-17(18)21)12-23-11-13-4-6-15(7-5-13)19(24)22-2/h3-7,9-10,23H,1,8,11-12H2,2H3,(H,22,24)
• InChIKey: KUUCQWJERZRKDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)methyl]-N-methylbenzamide
• IUPAC传统名: 4-[({[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)methyl]-N-methylbenzamide
• 别名: 4-({[4-(allyloxy)-3,5-dichlorobenzyl]amino}methyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.851649
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2957795
• LogD (pH = 7.4): 2.9636924
• Log P: 4.112052
• 摩尔折射率: 103.1292 cm^3
• 极化性: 39.53868 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.73
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 8