[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl](methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 550218
• 分子式: C19H21ClN4O3
• 平均质量: 388.84804
• 单一同位素质量: 388.13021823
• SMILES: n1c(noc1CN(Cc1c(cc(c(c1)OC)OCC)Cl)C)c1ccncc1
• Canonical SMILES: CCOc1cc(Cl)c(cc1OC)CN(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C19H21ClN4O3/c1-4-26-17-10-15(20)14(9-16(17)25-3)11-24(2)12-18-22-19(23-27-18)13-5-7-21-8-6-13/h5-10H,4,11-12H2,1-3H3
• InChIKey: KQZROLANPVSHGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-4-ethoxy-5-methoxyphenyl)methyl](methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(2-chloro-4-ethoxy-5-methoxyphenyl)methyl](methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (2-chloro-4-ethoxy-5-methoxybenzyl)methyl[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8188913
• LogD (pH = 7.4): 3.2516625
• Log P: 3.2612205
• 摩尔折射率: 114.8904 cm^3
• 极化性: 40.224632 Å^3
• 极化表面积: 73.51 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: 7
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.39
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 8