2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide

• ChemBase编号: 593513
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: C1(=O)N(c2c(C(=O)N[C@H](Cc3ccccc3)CO)cccc2)CCC(=O)N1
• Canonical SMILES: OC[C@H](NC(=O)c1ccccc1N1CCC(=O)NC1=O)Cc1ccccc1
• InChI: InChI=1S/C20H21N3O4/c24-13-15(12-14-6-2-1-3-7-14)21-19(26)16-8-4-5-9-17(16)23-11-10-18(25)22-20(23)27/h1-9,15,24H,10-13H2,(H,21,26)(H,22,25,27)/t15-/m1/s1
• InChIKey: SLZUDEXUEQTZLF-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
• 别名: N-[(1R)-1-benzyl-2-hydroxyethyl]-2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.123758
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1255414
• LogD (pH = 7.4): 1.1254615
• Log P: 1.1255425
• 摩尔折射率: 99.725 cm^3
• 极化性: 37.96742 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 1.06
• LOG S: -2.78
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6