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

• ChemBase编号: 557248
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1Cc2c(C1)cccc2)CN1C(=O)CNC1=O
• InChI: InChI=1S/C19H24N4O3/c24-17-12-20-19(26)23(17)13-18(25)22-7-3-6-21(8-9-22)16-10-14-4-1-2-5-15(14)11-16/h1-2,4-5,16H,3,6-13H2,(H,20,26)
• InChIKey: XKVSWBSHFOBIJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{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: 12.075641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.07491
• LogD (pH = 7.4): -1.3545556
• Log P: -0.08828236
• 摩尔折射率: 96.9059 cm^3
• 极化性: 37.10785 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 0.91
• LOG S: -2.58
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3