N-[(2-chlorophenyl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 749555
• 分子式: C16H16ClN3O2
• 平均质量: 317.77014
• 单一同位素质量: 317.09310445
• SMILES: c1(=O)n(CC(=O)N(Cc2c(Cl)cccc2)CC=C)cccn1
• Canonical SMILES: C=CCN(C(=O)Cn1cccnc1=O)Cc1ccccc1Cl
• InChI: InChI=1S/C16H16ClN3O2/c1-2-9-19(11-13-6-3-4-7-14(13)17)15(21)12-20-10-5-8-18-16(20)22/h2-8,10H,1,9,11-12H2
• InChIKey: WHMPDAXAOYWDFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-2-(2-oxopyrimidin-1-yl)-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-(2-chlorobenzyl)-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.149529
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.75543
• LogD (pH = 7.4): 1.7554301
• Log P: 1.7554301
• 摩尔折射率: 86.2558 cm^3
• 极化性: 32.560246 Å^3
• 极化表面积: 52.98 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: 0
• Log P: 2.01
• LOG S: -3.24
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6