N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]acetamide

• ChemBase编号: 467668
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(nonc1C)C(=O)NCC(=O)N(Cc1ccc(cc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)CNC(=O)c1nonc1C)Cc1ccc(cc1)CC
• InChI: InChI=1S/C18H24N4O4/c1-4-14-5-7-15(8-6-14)12-22(9-10-25-3)16(23)11-19-18(24)17-13(2)20-26-21-17/h5-8H,4,9-12H2,1-3H3,(H,19,24)
• InChIKey: BITTWMDVEIJIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]acetamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]acetamide
• 别名: N-{2-[(4-ethylbenzyl)(2-methoxyethyl)amino]-2-oxoethyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.672866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9075082
• LogD (pH = 7.4): 0.9074879
• Log P: 0.90750843
• 摩尔折射率: 97.6217 cm^3
• 极化性: 36.270023 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.33
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 9