2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-phenylacetamide

• ChemBase编号: 839256
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NCc1c(onc1C)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C22H28N4O4/c1-4-5-11-25-12-13-26(22(29)21(25)28)19(17-9-7-6-8-10-17)20(27)23-14-18-15(2)24-30-16(18)3/h6-10,19H,4-5,11-14H2,1-3H3,(H,23,27)
• InChIKey: CVCPKYWDJIOJJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-phenylacetamide
• IUPAC传统名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-phenylacetamide
• 别名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.81039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.420495
• LogD (pH = 7.4): 1.420537
• Log P: 1.4205377
• 摩尔折射率: 112.5316 cm^3
• 极化性: 42.621746 Å^3
• 极化表面积: 95.75 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: 0.86
• LOG S: -4.64
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 8