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

• ChemBase编号: 701409
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(noc1CN(C(=O)CCCOc1ccccc1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)CCCOc1ccccc1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H20N4O3/c1-23(18(24)10-6-12-25-16-8-3-2-4-9-16)14-17-21-19(22-26-17)15-7-5-11-20-13-15/h2-5,7-9,11,13H,6,10,12,14H2,1H3
• InChIKey: BTKRWFHAFDGXJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.274096
• LogD (pH = 7.4): 2.2797987
• Log P: 2.279872
• 摩尔折射率: 107.4857 cm^3
• 极化性: 37.356564 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.01
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8