{2-[2-benzyl-4-(3-methoxyphenyl)-5-oxopiperazin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 533290
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: N1(C(=O)CN(C(C1)Cc1ccccc1)C(=O)CNC(=O)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(Cc2ccccc2)N(CC1=O)C(=O)CNC(=O)N
• InChI: InChI=1S/C21H24N4O4/c1-29-18-9-5-8-16(11-18)24-13-17(10-15-6-3-2-4-7-15)25(14-20(24)27)19(26)12-23-21(22)28/h2-9,11,17H,10,12-14H2,1H3,(H3,22,23,28)
• InChIKey: WIFLFUHGUNBBBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-benzyl-4-(3-methoxyphenyl)-5-oxopiperazin-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[2-benzyl-4-(3-methoxyphenyl)-5-oxopiperazin-1-yl]-2-oxoethylurea
• 别名: N-{2-[2-benzyl-4-(3-methoxyphenyl)-5-oxo-1-piperazinyl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.534905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4982915
• LogD (pH = 7.4): 0.49829146
• Log P: 0.4982915
• 摩尔折射率: 106.7493 cm^3
• 极化性: 41.219463 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.43
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 6