N-ethyl-2-[(3-methoxyphenyl)amino]-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}butanamide

• ChemBase编号: 745644
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C(Nc1cc(OC)ccc1)CC)CC
• Canonical SMILES: CCC(C(=O)N(Cc1noc(n1)CC(C)C)CC)Nc1cccc(c1)OC
• InChI: InChI=1S/C20H30N4O3/c1-6-17(21-15-9-8-10-16(12-15)26-5)20(25)24(7-2)13-18-22-19(27-23-18)11-14(3)4/h8-10,12,14,17,21H,6-7,11,13H2,1-5H3
• InChIKey: BTBOEXQXQXYQKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[(3-methoxyphenyl)amino]-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}butanamide
• IUPAC传统名: N-ethyl-2-[(3-methoxyphenyl)amino]-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}butanamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(3-methoxyphenyl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 15.662952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5062907
• LogD (pH = 7.4): 3.506459
• Log P: 3.5064611
• 摩尔折射率: 107.1383 cm^3
• 极化性: 40.089016 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.68
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 10