N-methyl-2,6-dioxo-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 653424
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(CCOc1c(CC=C)cccc1)C
• Canonical SMILES: C=CCc1ccccc1OCCN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C17H19N3O4/c1-3-6-12-7-4-5-8-14(12)24-10-9-20(2)16(22)13-11-15(21)19-17(23)18-13/h3-5,7-8,11H,1,6,9-10H2,2H3,(H2,18,19,21,23)
• InChIKey: BEBUIMGTWKRJNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2,6-dioxo-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-methyl-2,6-dioxo-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[2-(2-allylphenoxy)ethyl]-N-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.814196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1551569
• LogD (pH = 7.4): 1.1391366
• Log P: 1.1553653
• 摩尔折射率: 89.7297 cm^3
• 极化性: 33.70887 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 1.49
• LOG S: -2.87
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 7