N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 737059
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N(CCCOc1c(C)cccc1C)C
• InChI: InChI=1S/C17H21N3O4/c1-11-6-4-7-12(2)15(11)24-9-5-8-20(3)16(22)13-10-14(21)19-17(23)18-13/h4,6-7,10H,5,8-9H2,1-3H3,(H2,18,19,21,23)
• InChIKey: YPWHSINQWVNOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.814439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1433886
• LogD (pH = 7.4): 1.1273772
• Log P: 1.1435971
• 摩尔折射率: 90.3902 cm^3
• 极化性: 33.81106 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.1
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 6