2-(dimethylamino)-2-(4-methylphenyl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase编号: 443006
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(noc1CCNC(=O)C(c1ccc(cc1)C)N(C)C)c1cnccc1
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C20H23N5O2/c1-14-6-8-15(9-7-14)18(25(2)3)20(26)22-12-10-17-23-19(24-27-17)16-5-4-11-21-13-16/h4-9,11,13,18H,10,12H2,1-3H3,(H,22,26)
• InChIKey: DSYQOCKIGQRFKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.976436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68820375
• LogD (pH = 7.4): 2.2812693
• Log P: 2.5725691
• 摩尔折射率: 114.7 cm^3
• 极化性: 39.959114 Å^3
• 极化表面积: 84.15 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: 2.76
• LOG S: -4.22
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7