2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-phenylacetamide

• ChemBase编号: 476209
• 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)N(Cc1noc(c1)C)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N(Cc1noc(c1)C)C)c1ccccc1
• 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)24(3)15-18-14-16(2)30-23-18/h6-10,14,19H,4-5,11-13,15H2,1-3H3
• InChIKey: OURGMOPJESLAMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5943142
• LogD (pH = 7.4): 1.5943155
• Log P: 1.5943155
• 摩尔折射率: 112.3146 cm^3
• 极化性: 42.699787 Å^3
• 极化表面积: 86.96 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: 0
• Log P: 0.81
• LOG S: -4.35
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 8