3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[2-(naphthalen-1-yl)propan-2-yl]propanamide

• ChemBase编号: 676787
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NC(c1c2c(ccc1)cccc2)(C)C
• Canonical SMILES: O=C(NC(c1cccc2c1cccc2)(C)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H21N3O3/c1-20(2,16-9-5-7-14-6-3-4-8-15(14)16)22-18(25)11-13-23-12-10-17(24)21-19(23)26/h3-10,12H,11,13H2,1-2H3,(H,22,25)(H,21,24,26)
• InChIKey: NDANEGWTEOPEEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[2-(naphthalen-1-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[2-(naphthalen-1-yl)propan-2-yl]propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[1-methyl-1-(1-naphthyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.76202
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9111927
• LogD (pH = 7.4): 1.9093548
• Log P: 1.9112161
• 摩尔折射率: 98.4887 cm^3
• 极化性: 38.89509 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: 1.56
• LOG S: -3.09
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 5