N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 622186
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: c1(=O)n(CC(=O)NCC(c2cc(cc(c2)OC)OC)O)cccn1
• Canonical SMILES: COc1cc(cc(c1)OC)C(CNC(=O)Cn1cccnc1=O)O
• InChI: InChI=1S/C16H19N3O5/c1-23-12-6-11(7-13(8-12)24-2)14(20)9-18-15(21)10-19-5-3-4-17-16(19)22/h3-8,14,20H,9-10H2,1-2H3,(H,18,21)
• InChIKey: XSEUXDMFAMQTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.925405
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.74921805
• LogD (pH = 7.4): -0.7492181
• Log P: -0.749218
• 摩尔折射率: 86.2805 cm^3
• 极化性: 32.966064 Å^3
• 极化表面积: 100.46 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: 6
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.17
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 7