5-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 830666
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O3/c24-17(12-16-18(25)21-19(26)20-16)23-7-3-6-22(8-9-23)15-10-13-4-1-2-5-14(13)11-15/h1-2,4-5,15-16H,3,6-12H2,(H2,20,21,25,26)
• InChIKey: BNVDHGNYKBOVOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 5-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.677613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8714423
• LogD (pH = 7.4): -1.1616937
• Log P: -0.121624365
• 摩尔折射率: 96.4539 cm^3
• 极化性: 37.10785 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.43
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3