N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide

• ChemBase编号: 557499
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NC(C1=CCCCC1)C
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C15H21N3O3/c1-11(12-5-3-2-4-6-12)16-13(19)7-9-18-10-8-14(20)17-15(18)21/h5,8,10-11H,2-4,6-7,9H2,1H3,(H,16,19)(H,17,20,21)
• InChIKey: WKWYZFWGTWGMDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(2,4-dioxo-3H-pyrimidin-1-yl)propanamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.762031
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.70332354
• LogD (pH = 7.4): 0.7014858
• Log P: 0.7033471
• 摩尔折射率: 79.3057 cm^3
• 极化性: 30.078526 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: 0.66
• LOG S: -1.89
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 5