5-tert-butyl-4-[(2,6-dioxo-1,3-diazinan-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 591436
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: N1(C(=O)NCCC1=O)Cc1c(oc(c1)C(=O)N)C(C)(C)C
• Canonical SMILES: NC(=O)c1cc(c(o1)C(C)(C)C)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C14H19N3O4/c1-14(2,3)11-8(6-9(21-11)12(15)19)7-17-10(18)4-5-16-13(17)20/h6H,4-5,7H2,1-3H3,(H2,15,19)(H,16,20)
• InChIKey: CPPUQWLYRJITHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-[(2,6-dioxo-1,3-diazinan-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-[(2,6-dioxo-1,3-diazinan-1-yl)methyl]furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(2,6-dioxotetrahydropyrimidin-1(2H)-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 12.965689
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.11088577
• LogD (pH = 7.4): 0.110885
• Log P: 0.110885784
• 摩尔折射率: 75.2675 cm^3
• 极化性: 28.336256 Å^3
• 极化表面积: 105.64 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: 2
• Log P: -0.95
• LOG S: -1.84
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 4