4-(2,4-dioxoimidazolidin-1-yl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]benzamide

• ChemBase编号: 736073
• 分子式: C18H14F3N3O3
• 平均质量: 377.3172696
• 单一同位素质量: 377.09872598
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N[C@@H](C(F)(F)F)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)N[C@@H](C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C18H14F3N3O3/c19-18(20,21)15(11-4-2-1-3-5-11)23-16(26)12-6-8-13(9-7-12)24-10-14(25)22-17(24)27/h1-9,15H,10H2,(H,23,26)(H,22,25,27)/t15-/m1/s1
• InChIKey: LZNIWJXUULHHPN-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.064495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2449498
• LogD (pH = 7.4): 2.2358708
• Log P: 2.245067
• 摩尔折射率: 89.4284 cm^3
• 极化性: 33.02887 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.17
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5