1,3-dimethyl-5-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 849435
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCN(c2c(C)cccc2)CCC1)C)C
• Canonical SMILES: CN1C(=O)N(C(C1=O)CC(=O)N1CCCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C19H26N4O3/c1-14-7-4-5-8-15(14)22-9-6-10-23(12-11-22)17(24)13-16-18(25)21(3)19(26)20(16)2/h4-5,7-8,16H,6,9-13H2,1-3H3
• InChIKey: HSLGQBRPRCMGII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.183069
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7491821
• LogD (pH = 7.4): 0.87426174
• Log P: 0.8761144
• 摩尔折射率: 99.4396 cm^3
• 极化性: 37.529163 Å^3
• 极化表面积: 64.17 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: 0
• Log P: 0.3
• LOG S: -3.38
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 3