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

• ChemBase编号: 354984
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H22N4O3/c1-13-5-2-3-6-14(13)19-7-4-8-20(10-9-19)16(23)12-21-15(22)11-18-17(21)24/h2-3,5-6H,4,7-12H2,1H3,(H,18,24)
• InChIKey: DHWFULNWSZSQHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.118758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07655311
• LogD (pH = 7.4): 0.20160875
• Log P: 0.20346934
• 摩尔折射率: 90.0982 cm^3
• 极化性: 33.8608 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: 3
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.02
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3