N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(naphthalen-2-yloxy)propanamide

• ChemBase编号: 835162
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: n1c(noc1CCOC)CNC(=O)C(Oc1cc2c(cc1)cccc2)C
• Canonical SMILES: COCCc1onc(n1)CNC(=O)C(Oc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C19H21N3O4/c1-13(25-16-8-7-14-5-3-4-6-15(14)11-16)19(23)20-12-17-21-18(26-22-17)9-10-24-2/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,23)
• InChIKey: MKIQWCLXRIPBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(naphthalen-2-yloxy)propanamide
• IUPAC传统名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(naphthalen-2-yloxy)propanamide
• 别名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2-naphthyloxy)propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.4562032
• Log P: 2.456209
• 摩尔折射率: 96.6017 cm^3
• 极化性: 37.91961 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.245293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.456209

Provided by Chembridge

• Log P: 2.49
• LOG S: -3.92
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1