N-(5-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-2-methylphenyl)butanamide

• ChemBase编号: 345025
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: c1(nc(no1)CCOC)C1N(C(=O)c2cc(NC(=O)CCC)c(cc2)C)CCCC1
• Canonical SMILES: CCCC(=O)Nc1cc(ccc1C)C(=O)N1CCCCC1c1onc(n1)CCOC
• InChI: InChI=1S/C22H30N4O4/c1-4-7-20(27)23-17-14-16(10-9-15(17)2)22(28)26-12-6-5-8-18(26)21-24-19(25-30-21)11-13-29-3/h9-10,14,18H,4-8,11-13H2,1-3H3,(H,23,27)
• InChIKey: YJEFXKSAWOJJIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-2-methylphenyl)butanamide
• IUPAC传统名: N-(5-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-2-methylphenyl)butanamide
• 别名: N-[5-({2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}carbonyl)-2-methylphenyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.945716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.277073
• LogD (pH = 7.4): 3.277073
• Log P: 3.2770731
• 摩尔折射率: 116.2821 cm^3
• 极化性: 42.853558 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8