2-(2,5-dimethylphenoxy)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide

• ChemBase编号: 860134
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(noc1CCNC(=O)C(Oc1c(ccc(c1)C)C)C)c1cnccc1
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H22N4O3/c1-13-6-7-14(2)17(11-13)26-15(3)20(25)22-10-8-18-23-19(24-27-18)16-5-4-9-21-12-16/h4-7,9,11-12,15H,8,10H2,1-3H3,(H,22,25)
• InChIKey: VUXFDASYRPXNLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.696588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.288309
• LogD (pH = 7.4): 3.2940216
• Log P: 3.294095
• 摩尔折射率: 112.4103 cm^3
• 极化性: 39.0437 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.62
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7