N-[(2-chlorophenyl)methyl]-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 448224
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N(Cc1c(Cl)cccc1)C(C)C
• Canonical SMILES: CC(N(C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O)Cc1ccccc1Cl)C
• InChI: InChI=1S/C17H20ClN3O3/c1-10(2)21(9-12-6-4-5-7-14(12)18)15(22)8-13-11(3)19-17(24)20-16(13)23/h4-7,10H,8-9H2,1-3H3,(H2,19,20,23,24)
• InChIKey: YZGPJMFFNVSHNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-isopropyl-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• 别名: N-(2-chlorobenzyl)-N-isopropyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.721935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6089436
• LogD (pH = 7.4): 1.6069285
• Log P: 1.6089693
• 摩尔折射率: 92.6123 cm^3
• 极化性: 35.158146 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.99
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5