(2,4,6-trimethyl-3-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenyl)methyl acetate

• ChemBase编号: 402651
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1c(noc1CN(Cc1c(c(c(cc1C)C)COC(=O)C)C)C)c1ncccc1
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CN(Cc1onc(n1)c1ccccn1)C)C
• InChI: InChI=1S/C22H26N4O3/c1-14-10-15(2)19(13-28-17(4)27)16(3)18(14)11-26(5)12-21-24-22(25-29-21)20-8-6-7-9-23-20/h6-10H,11-13H2,1-5H3
• InChIKey: GBGGZZRDEOIDMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,4,6-trimethyl-3-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenyl)methyl acetate
• IUPAC传统名: (2,4,6-trimethyl-3-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenyl)methyl acetate
• 别名: 2,4,6-trimethyl-3-({methyl[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)benzyl acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5548916
• LogD (pH = 7.4): 4.057524
• Log P: 4.2776313
• 摩尔折射率: 123.1296 cm^3
• 极化性: 43.048134 Å^3
• 极化表面积: 81.35 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: 3.17
• LOG S: -3.77
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8