2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

• ChemBase编号: 834605
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(=O)n(CC(=O)NC(c2cc3c(cc2)CCCC3)C)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C18H21N3O2/c1-13(15-8-7-14-5-2-3-6-16(14)11-15)20-17(22)12-21-10-4-9-19-18(21)23/h4,7-11,13H,2-3,5-6,12H2,1H3,(H,20,22)
• InChIKey: XLVYBAPEUDUQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-oxopyrimidin-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• 别名: 2-(2-oxopyrimidin-1(2H)-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.347934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0652885
• LogD (pH = 7.4): 2.0652888
• Log P: 2.0652888
• 摩尔折射率: 89.2926 cm^3
• 极化性: 33.71364 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.24
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4