2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-(furan-2-yl)ethyl]-N-methylbenzamide

• ChemBase编号: 753211
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: C1(=O)N(c2c(C(=O)N(C(c3occc3)C)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)N(C(c1ccco1)C)C
• InChI: InChI=1S/C18H19N3O4/c1-12(15-8-5-11-25-15)20(2)17(23)13-6-3-4-7-14(13)21-10-9-16(22)19-18(21)24/h3-8,11-12H,9-10H2,1-2H3,(H,19,22,24)
• InChIKey: QKNTWQBEBSWHQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-(furan-2-yl)ethyl]-N-methylbenzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-(furan-2-yl)ethyl]-N-methylbenzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-[1-(2-furyl)ethyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.124011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1677129
• LogD (pH = 7.4): 1.1676329
• Log P: 1.167714
• 摩尔折射率: 90.7139 cm^3
• 极化性: 34.241127 Å^3
• 极化表面积: 82.86 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.68
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4