N-[1-(methoxymethyl)cyclopentyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 488102
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: c1(=O)n(CC(=O)NC2(COC)CCCC2)cccn1
• Canonical SMILES: COCC1(CCCC1)NC(=O)Cn1cccnc1=O
• InChI: InChI=1S/C13H19N3O3/c1-19-10-13(5-2-3-6-13)15-11(17)9-16-8-4-7-14-12(16)18/h4,7-8H,2-3,5-6,9-10H2,1H3,(H,15,17)
• InChIKey: ZMVNSCUUTBSJAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[1-(methoxymethyl)cyclopentyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.545832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29651874
• LogD (pH = 7.4): -0.29651883
• Log P: -0.29651856
• 摩尔折射率: 70.1253 cm^3
• 极化性: 26.86473 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: -0.71
• LOG S: -1.84
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5