5-{2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-dimethylimidazolidine-2,4-dione

• ChemBase编号: 750286
• 分子式: C17H22N4O5
• 平均质量: 362.38038
• 单一同位素质量: 362.15901982
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCN(C(=O)c2occc2)CCC1)C)C
• Canonical SMILES: CN1C(=O)N(C(C1=O)CC(=O)N1CCCN(CC1)C(=O)c1ccco1)C
• InChI: InChI=1S/C17H22N4O5/c1-18-12(15(23)19(2)17(18)25)11-14(22)20-6-4-7-21(9-8-20)16(24)13-5-3-10-26-13/h3,5,10,12H,4,6-9,11H2,1-2H3
• InChIKey: SPABZWMGFPHVQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-dimethylimidazolidine-2,4-dione
• 别名: 5-{2-[4-(2-furoyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 14.183066
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3871118
• LogD (pH = 7.4): -1.3871118
• Log P: -1.3871118
• 摩尔折射率: 91.2325 cm^3
• 极化性: 34.480286 Å^3
• 极化表面积: 94.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.45
• LOG S: -1.91
• 极化表面积: 94.38 Å^2
• 可自由旋转的化学键: 3