2-(2,5-dioxoimidazolidin-1-yl)-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide

• ChemBase编号: 366154
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: N1(C(=O)NCC1=O)CC(=O)Nc1c(cc(c2nc3c(o2)ccc(c3)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)c1oc2c(n1)cc(cc2)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C20H18N4O4/c1-11-3-6-16-15(7-11)23-19(28-16)13-4-5-14(12(2)8-13)22-17(25)10-24-18(26)9-21-20(24)27/h3-8H,9-10H2,1-2H3,(H,21,27)(H,22,25)
• InChIKey: XZIVABBIFATADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.783264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.083968
• LogD (pH = 7.4): 2.0839555
• Log P: 2.0839734
• 摩尔折射率: 112.1538 cm^3
• 极化性: 39.727036 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.61
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 4