N-(2-hydroxyethyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

• ChemBase编号: 753897
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(=O)n(CC(=O)N(C/C=C/c2ccccc2)CCO)cccn1
• Canonical SMILES: OCCN(C(=O)Cn1cccnc1=O)C/C=C/c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c21-13-12-19(10-4-8-15-6-2-1-3-7-15)16(22)14-20-11-5-9-18-17(20)23/h1-9,11,21H,10,12-14H2/b8-4+
• InChIKey: GQYQEDWYTICQEM-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-(2-oxopyrimidin-1-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
• 别名: N-(2-hydroxyethyl)-2-(2-oxopyrimidin-1(2H)-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.476307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3399491
• LogD (pH = 7.4): 0.33994922
• Log P: 0.33994922
• 摩尔折射率: 88.8992 cm^3
• 极化性: 33.218445 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.04
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7