N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 371599
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(=O)n(CC(=O)N(CC(c2ccccc2)O)C2CCCCC2)cccn1
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)Cn1cccnc1=O)C1CCCCC1
• InChI: InChI=1S/C20H25N3O3/c24-18(16-8-3-1-4-9-16)14-23(17-10-5-2-6-11-17)19(25)15-22-13-7-12-21-20(22)26/h1,3-4,7-9,12-13,17-18,24H,2,5-6,10-11,14-15H2
• InChIKey: YTSLQNZMWNSWQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-cyclohexyl-N-(2-hydroxy-2-phenylethyl)-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.088356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.589071
• LogD (pH = 7.4): 1.589071
• Log P: 1.5890712
• 摩尔折射率: 99.265 cm^3
• 极化性: 38.17674 Å^3
• 极化表面积: 73.21 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: 1
• Log P: 2.03
• LOG S: -3.52
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6