[2-(3,4-dimethoxyphenyl)ethyl](methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 340007
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(noc1CN(CCc1cc(c(cc1)OC)OC)C)c1ncccc1
• Canonical SMILES: COc1cc(CCN(Cc2onc(n2)c2ccccn2)C)ccc1OC
• InChI: InChI=1S/C19H22N4O3/c1-23(11-9-14-7-8-16(24-2)17(12-14)25-3)13-18-21-19(22-26-18)15-6-4-5-10-20-15/h4-8,10,12H,9,11,13H2,1-3H3
• InChIKey: YMRFPHVKVHPURP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,4-dimethoxyphenyl)ethyl](methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [2-(3,4-dimethoxyphenyl)ethyl](methyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 2-(3,4-dimethoxyphenyl)-N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8565285
• LogD (pH = 7.4): 2.5564618
• Log P: 3.008661
• 摩尔折射率: 109.72 cm^3
• 极化性: 38.27526 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: 1.99
• LOG S: -2.07
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 6