N-[5-({[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl}amino)-2-methoxyphenyl]acetamide

• ChemBase编号: 330083
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: n1c(noc1CC)CCNC(=O)Nc1cc(NC(=O)C)c(cc1)OC
• Canonical SMILES: CCc1onc(n1)CCNC(=O)Nc1ccc(c(c1)NC(=O)C)OC
• InChI: InChI=1S/C16H21N5O4/c1-4-15-20-14(21-25-15)7-8-17-16(23)19-11-5-6-13(24-3)12(9-11)18-10(2)22/h5-6,9H,4,7-8H2,1-3H3,(H,18,22)(H2,17,19,23)
• InChIKey: CUMCUFIUYXOFOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl}amino)-2-methoxyphenyl]acetamide
• IUPAC传统名: N-[5-({[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl}amino)-2-methoxyphenyl]acetamide
• 别名: N-{5-[({[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]amino}carbonyl)amino]-2-methoxyphenyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.417979
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4668494
• LogD (pH = 7.4): 1.4668454
• Log P: 1.4668494
• 摩尔折射率: 94.327 cm^3
• 极化性: 33.998238 Å^3
• 极化表面积: 118.38 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: 3
• Log P: 0.54
• LOG S: -2.19
• 极化表面积: 118.38 Å^2
• 可自由旋转的化学键: 7