N-[2-methoxy-1-(pyridin-2-yl)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide

• ChemBase编号: 440666
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c1(nc(on1)CCC(=O)N(C(c1ncccc1)COC)C)c1c(OC)cccc1
• Canonical SMILES: COCC(N(C(=O)CCc1onc(n1)c1ccccc1OC)C)c1ccccn1
• InChI: InChI=1S/C21H24N4O4/c1-25(17(14-27-2)16-9-6-7-13-22-16)20(26)12-11-19-23-21(24-29-19)15-8-4-5-10-18(15)28-3/h4-10,13,17H,11-12,14H2,1-3H3
• InChIKey: VEWMUKJCEYCOGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
• 别名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3297958
• LogD (pH = 7.4): 2.3420637
• Log P: 2.3422225
• 摩尔折射率: 118.2203 cm^3
• 极化性: 41.73576 Å^3
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.15
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 9