N-cyclohexyl-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-(2-phenylethyl)acetamide

• ChemBase编号: 353822
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(CCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)CCc1ccccc1)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C20H27N3O3/c24-18-11-13-21-20(26)23(18)15-19(25)22(17-9-5-2-6-10-17)14-12-16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15H2,(H,21,26)
• InChIKey: INPDLORIFXMALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-(2-phenylethyl)acetamide
• IUPAC传统名: N-cyclohexyl-2-(2,6-dioxo-1,3-diazinan-1-yl)-N-(2-phenylethyl)acetamide
• 别名: N-cyclohexyl-2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.705152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9412661
• LogD (pH = 7.4): 1.9412658
• Log P: 1.9412661
• 摩尔折射率: 98.7242 cm^3
• 极化性: 38.288963 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.95
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6