N-(butan-2-yl)-N-[(2-chlorophenyl)methyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 486281
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N(Cc1c(Cl)cccc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)Cn1ccc(=O)[nH]c1=O)Cc1ccccc1Cl)C
• InChI: InChI=1S/C17H20ClN3O3/c1-3-12(2)21(10-13-6-4-5-7-14(13)18)16(23)11-20-9-8-15(22)19-17(20)24/h4-9,12H,3,10-11H2,1-2H3,(H,19,22,24)
• InChIKey: XTTKFEJORGFZFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-[(2-chlorophenyl)methyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-2-(2,4-dioxo-3H-pyrimidin-1-yl)-N-(sec-butyl)acetamide
• 别名: N-(sec-butyl)-N-(2-chlorobenzyl)-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.496826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.111158
• LogD (pH = 7.4): 2.1077795
• Log P: 2.111201
• 摩尔折射率: 91.675 cm^3
• 极化性: 35.158146 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: 2.47
• LOG S: -3.86
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 6