2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase编号: 465702
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)N(Cc1noc2c1CCCC2)C)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C17H24N4O4/c1-3-20-8-9-21(17(24)16(20)23)11-15(22)19(2)10-13-12-6-4-5-7-14(12)25-18-13/h3-11H2,1-2H3
• InChIKey: QASVRIRLCUGUDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• 别名: 2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.42857
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.29241943
• LogD (pH = 7.4): -0.29241842
• Log P: -0.29241842
• 摩尔折射率: 91.1957 cm^3
• 极化性: 34.22193 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.03
• LOG S: -2.17
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5