N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N'-[2-(propan-2-yl)phenyl]butanediamide

• ChemBase编号: 587554
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(noc1C)CN(C(=O)CCC(=O)Nc1c(C(C)C)cccc1)CC
• Canonical SMILES: CCN(C(=O)CCC(=O)Nc1ccccc1C(C)C)Cc1noc(n1)C
• InChI: InChI=1S/C19H26N4O3/c1-5-23(12-17-20-14(4)26-22-17)19(25)11-10-18(24)21-16-9-7-6-8-15(16)13(2)3/h6-9,13H,5,10-12H2,1-4H3,(H,21,24)
• InChIKey: ZSUSHSQPEAZVGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N'-[2-(propan-2-yl)phenyl]butanediamide
• IUPAC传统名: N-ethyl-N'-(2-isopropylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]succinamide
• 别名: N-ethyl-N'-(2-isopropylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 14.196983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5802338
• LogD (pH = 7.4): 2.5802338
• Log P: 2.580234
• 摩尔折射率: 101.5494 cm^3
• 极化性: 37.562096 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.91
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8