benzyl 4-[2-(2,6-dioxo-1,3-diazinan-1-yl)acetyl]-1,4-diazepane-1-carboxylate

• ChemBase编号: 627658
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CCN(C(=O)OCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)CN1C(=O)CCNC1=O)OCc1ccccc1
• InChI: InChI=1S/C19H24N4O5/c24-16-7-8-20-18(26)23(16)13-17(25)21-9-4-10-22(12-11-21)19(27)28-14-15-5-2-1-3-6-15/h1-3,5-6H,4,7-14H2,(H,20,26)
• InChIKey: VJAKBVUHWNDGQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-[2-(2,6-dioxo-1,3-diazinan-1-yl)acetyl]-1,4-diazepane-1-carboxylate
• IUPAC传统名: benzyl 4-[2-(2,6-dioxo-1,3-diazinan-1-yl)acetyl]-1,4-diazepane-1-carboxylate
• 别名: benzyl 4-[(2,6-dioxotetrahydropyrimidin-1(2H)-yl)acetyl]-1,4-diazepane-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.299766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39340094
• LogD (pH = 7.4): -0.39340147
• Log P: -0.39340094
• 摩尔折射率: 99.7653 cm^3
• 极化性: 38.438087 Å^3
• 极化表面积: 99.26 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: 1
• Log P: -0.28
• LOG S: -3.1
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 5