5-ethyl-N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 418111
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(noc(c1)CC)C(=O)NCC(N1CCC(CC1)C)c1ccc(cc1)C
• Canonical SMILES: CCc1onc(c1)C(=O)NCC(c1ccc(cc1)C)N1CCC(CC1)C
• InChI: InChI=1S/C21H29N3O2/c1-4-18-13-19(23-26-18)21(25)22-14-20(17-7-5-15(2)6-8-17)24-11-9-16(3)10-12-24/h5-8,13,16,20H,4,9-12,14H2,1-3H3,(H,22,25)
• InChIKey: AMXBYRRDTLMGJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-ethyl-N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-ethyl-N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.394292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3568095
• LogD (pH = 7.4): 3.130785
• Log P: 3.973733
• 摩尔折射率: 104.8105 cm^3
• 极化性: 39.642517 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.25
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6