N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 709142
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(OCCN(C(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)C)cc(c1)C
• InChI: InChI=1S/C18H23N3O4/c1-11-7-12(2)9-14(8-11)25-6-5-21(4)16(22)10-15-13(3)19-18(24)20-17(15)23/h7-9H,5-6,10H2,1-4H3,(H2,19,20,23,24)
• InChIKey: AQEDUANGUARWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• 别名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.937785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1779453
• LogD (pH = 7.4): 1.1767182
• Log P: 1.177961
• 摩尔折射率: 94.6621 cm^3
• 极化性: 35.64281 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: 1.52
• LOG S: -3.02
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 6