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

• ChemBase编号: 714707
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(noc1CN(C(=O)CCc1c(OC)cccc1)C)c1ncccc1
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C19H20N4O3/c1-23(18(24)11-10-14-7-3-4-9-16(14)25-2)13-17-21-19(22-26-17)15-8-5-6-12-20-15/h3-9,12H,10-11,13H2,1-2H3
• InChIKey: XNKVLYWGLJWLFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.744038
• LogD (pH = 7.4): 2.744038
• Log P: 2.744038
• 摩尔折射率: 107.4833 cm^3
• 极化性: 37.362125 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: 2.11
• LOG S: -3.57
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7