2-(2,6-dioxo-1,3-diazinan-1-yl)-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

• ChemBase编号: 729794
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(CC1OCCC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N(CC1CCCO1)C/C=C/c1ccccc1)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C20H25N3O4/c24-18-10-11-21-20(26)23(18)15-19(25)22(14-17-9-5-13-27-17)12-4-8-16-6-2-1-3-7-16/h1-4,6-8,17H,5,9-15H2,(H,21,26)/b8-4+
• InChIKey: CPFPOHXTXLZSGW-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• IUPAC传统名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• 别名: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.49432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.881839
• LogD (pH = 7.4): 0.8818386
• Log P: 0.881839
• 摩尔折射率: 101.5283 cm^3
• 极化性: 38.82902 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.86
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7