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

• ChemBase编号: 401196
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(OCCN(C(=O)CCn2ccc(=O)[nH]c2=O)C)cc(c1)C
• InChI: InChI=1S/C18H23N3O4/c1-13-10-14(2)12-15(11-13)25-9-8-20(3)17(23)5-7-21-6-4-16(22)19-18(21)24/h4,6,10-12H,5,7-9H2,1-3H3,(H,19,22,24)
• InChIKey: ZCKUOSLBEKBSPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3946595
• LogD (pH = 7.4): 1.3928217
• Log P: 1.394683
• 摩尔折射率: 93.9002 cm^3
• 极化性: 35.64281 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.03
• LOG S: -3.45
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 7