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

• ChemBase编号: 677139
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CCNC1=O)Cc1noc2c1CCCC2
• InChI: InChI=1S/C15H20N4O4/c1-18(8-11-10-4-2-3-5-12(10)23-17-11)14(21)9-19-13(20)6-7-16-15(19)22/h2-9H2,1H3,(H,16,22)
• InChIKey: GLMIHDAUJJNAMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.757762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4843016
• LogD (pH = 7.4): -0.48430246
• Log P: -0.48430055
• 摩尔折射率: 81.3885 cm^3
• 极化性: 30.574389 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.49
• LOG S: -1.57
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 4