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

• ChemBase编号: 635326
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(noc1CN(C(=O)Cc1ccc(cc1)OCC)C)c1ccncc1
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C19H20N4O3/c1-3-25-16-6-4-14(5-7-16)12-18(24)23(2)13-17-21-19(22-26-17)15-8-10-20-11-9-15/h4-11H,3,12-13H2,1-2H3
• InChIKey: AREOMRNKZTYDFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2859209
• LogD (pH = 7.4): 2.286463
• Log P: 2.28647
• 摩尔折射率: 108.0029 cm^3
• 极化性: 37.35108 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: 6
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.86
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7