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

• ChemBase编号: 585924
• 分子式: C16H18ClN3O3
• 平均质量: 335.78542
• 单一同位素质量: 335.10366913
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N(Cc1cc(Cl)ccc1)CCC
• Canonical SMILES: CCCN(C(=O)Cn1ccc(=O)[nH]c1=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C16H18ClN3O3/c1-2-7-19(10-12-4-3-5-13(17)9-12)15(22)11-20-8-6-14(21)18-16(20)23/h3-6,8-9H,2,7,10-11H2,1H3,(H,18,21,23)
• InChIKey: RAMARIXUPFAIET-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.6945828
• LogD (pH = 7.4): 1.6912044
• Log P: 1.6946261
• 摩尔折射率: 87.2562 cm^3
• 极化性: 33.32298 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: 2.16
• LOG S: -3.5
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 6