4-(2,4-dioxoimidazolidin-1-yl)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]benzamide

• ChemBase编号: 557074
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N[C@H]([C@@H](c2ccccc2)O)C)cc1
• Canonical SMILES: C[C@@H]([C@@H](c1ccccc1)O)NC(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C19H19N3O4/c1-12(17(24)13-5-3-2-4-6-13)20-18(25)14-7-9-15(10-8-14)22-11-16(23)21-19(22)26/h2-10,12,17,24H,11H2,1H3,(H,20,25)(H,21,23,26)/t12-,17-/m0/s1
• InChIKey: UAUQAUCMBAWMIZ-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]benzamide
• 别名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.064489
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0163264
• LogD (pH = 7.4): 1.0072476
• Log P: 1.0164436
• 摩尔折射率: 94.6894 cm^3
• 极化性: 36.12583 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.43
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5