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

• ChemBase编号: 755100
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(noc1CN(Cc1cc(c(c(c1)C)OC(=O)C)C)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccncc1)Cc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C20H22N4O3/c1-13-9-16(10-14(2)19(13)26-15(3)25)11-24(4)12-18-22-20(23-27-18)17-5-7-21-8-6-17/h5-10H,11-12H2,1-4H3
• InChIKey: STYKZPOTPRMLNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8907245
• LogD (pH = 7.4): 3.194425
• Log P: 3.316446
• 摩尔折射率: 113.6254 cm^3
• 极化性: 39.41957 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.69
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7