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

• ChemBase编号: 778865
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1CNC(=O)C(c1cc(ccc1)C)N(C)C)c1cnccc1
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCc1onc(n1)c1cccnc1)N(C)C
• InChI: InChI=1S/C19H21N5O2/c1-13-6-4-7-14(10-13)17(24(2)3)19(25)21-12-16-22-18(23-26-16)15-8-5-9-20-11-15/h4-11,17H,12H2,1-3H3,(H,21,25)
• InChIKey: CDXUCJNANXNXMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.427106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5172538
• LogD (pH = 7.4): 2.1003366
• Log P: 2.3817887
• 摩尔折射率: 110.0006 cm^3
• 极化性: 38.117302 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.06
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6