N-[3-(cyclopentyloxy)propyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 516066
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(=O)n(CC(=O)NCCCOC2CCCC2)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NCCCOC1CCCC1
• InChI: InChI=1S/C14H21N3O3/c18-13(11-17-9-3-7-16-14(17)19)15-8-4-10-20-12-5-1-2-6-12/h3,7,9,12H,1-2,4-6,8,10-11H2,(H,15,18)
• InChIKey: KXPWPCDLOWFOON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)propyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[3-(cyclopentyloxy)propyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[3-(cyclopentyloxy)propyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.409142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16032763
• LogD (pH = 7.4): -0.16032752
• Log P: -0.16032752
• 摩尔折射率: 75.1011 cm^3
• 极化性: 28.696064 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.52
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7